API & reference standards

Diltiazem

Diltiazem is listed in the API and reference-standard collection under CAS 42399-41-7. Its represented structure has formula C22H26N2O4S and a calculated molecular weight of 414.53 g/mol.

2D chemical structure

Chemical identity

Catalog name: Diltiazem
Common name: Diltiazem
Chemical name: [(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
CAS: 42399-41-7
SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/t20-,21+/m1/s1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-N
Associated API: Diltiazem

Record ID: A768b08d05665

Computed properties

C22H26N2O4S Molecular formula

414.527 g/molMolecular weight

414.1613 DaMonoisotopic exact mass

59.08 Å²Topological polar surface area

3.3685 Calculated LogP (Wildman–Crippen)

114.495 cm³/molMolar refractivity (Wildman–Crippen)

6 countHydrogen-bond acceptors

0 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	414.527	72.56
Calculated LogP (Wildman–Crippen)	3.3685	68.57
Topological polar surface area	59.08	40.07
Hydrogen-bond acceptors	6	75.83
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	6	69.73

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C22H26N2O4S	dimensionless
Molecular weight	414.527	g/mol
Monoisotopic exact mass	414.1613	Da
Topological polar surface area	59.08	Å²
Calculated LogP (Wildman–Crippen)	3.3685	dimensionless
Molar refractivity (Wildman–Crippen)	114.495	cm³/mol
Hydrogen-bond acceptors	6	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	6	count
Heavy atoms	29	count
Heteroatoms	7	count
Rings	3	count
Aromatic rings	2	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.3636	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	175.325	Å²
Valence electrons	154	count
Radical electrons	0	count
Bertz complexity	869.3709	index
Balaban J	2.0559	index

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 Diltiazem

PDE, HBEL and impurity assessment for Diltiazem

For a substance-specific assessment, request a PDE report for Diltiazem or explore HBEL derivation for Diltiazem. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Diltiazem and qualification of impurities related to Diltiazem.

Related Altox services and technical resources

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.

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