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Database / Pharmaceutical impurity

Pharmaceutical impurity

Nizatidine impurity F

Nizatidine impurity F is listed in the pharmaceutical impurity collection. Its represented structure has formula C15H25N7O4S3 and a calculated molecular weight of 463.61 g/mol.

2D chemical structure

N H N + O O - H N S S S N H N + O O - H N N

Chemical identity

Catalog name
Nizatidine impurity F
Common name
Nizatidine impurity F
Chemical name
1-N-methyl-1-N'-[2-[[2-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CAS
Not available
SMILES
CNC(=C[N+](=O)[O-])NCCSCc1csc(CSCCNC(=C[N+](=O)[O-])NC)n1
InChI
InChI=1S/C15H25N7O4S3/c1-16-13(7-21(23)24)18-3-5-27-9-12-10-29-15(20-12)11-28-6-4-19-14(17-2)8-22(25)26/h7-8,10,16-19H,3-6,9,11H2,1-2H3
InChIKey
FTNQKBSMOMALCH-UHFFFAOYSA-N
Associated API
Nizatidine

Record ID: A16eaa0ef6a56

Computed properties

C15H25N7O4S3 Molecular formula
463.611 g/molMolecular weight
463.113 DaMonoisotopic exact mass
147.29 ŲTopological polar surface area
1.3787 Calculated LogP (Wildman–Crippen)
118.7176 cm³/molMolar refractivity (Wildman–Crippen)
12 countHydrogen-bond acceptors
4 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight463.61180.87
Calculated LogP (Wildman–Crippen)1.378731.45
Topological polar surface area147.2988.76
Hydrogen-bond acceptors1295.82
Hydrogen-bond donors489.70
Rotatable bonds (strict)1697.34

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H25N7O4S3dimensionless
Molecular weight463.611g/mol
Monoisotopic exact mass463.113Da
Topological polar surface area147.29Ų
Calculated LogP (Wildman–Crippen)1.3787dimensionless
Molar refractivity (Wildman–Crippen)118.7176cm³/mol
Hydrogen-bond acceptors12count
Hydrogen-bond donors4count
Rotatable bonds (strict)16count
Heavy atoms29count
Heteroatoms14count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.5333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area181.0431Ų
Valence electrons162count
Radical electrons0count
Bertz complexity655.3371index
Balaban J2.183index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Nizatidine impurity F

Qualification and safety assessment of Nizatidine impurity F

Explore toxicological qualification of Nizatidine impurity F and ICH M7 mutagenic impurity assessment of Nizatidine impurity F for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Nizatidine impurity F and acceptable intake and limit justification for Nizatidine impurity F. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Nizatidine impurity F

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