chempirical

Diltiazem

C22H26N2O4SCAS 42399-41-7414.52 g/mol

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AmideEsterEtherLactamSulfideTertiary amine

Properties

Molecular formula
C22H26N2O4S
Molar mass
414.52 g/mol
Exact mass
414.1613 Da
Melting point
212 °C (decomposes)
logP
3.37Crippen estimate
Polar surface area
59.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
42399-41-7
SMILES
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey
HSUGRBWQSSZJOP-RTWAWAEBSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

14 names · show all
  • 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S,3S)-
  • 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, (2S-cis)-
  • (2S,3S)-3-(Acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4(5H)-one
  • d-cis-Diltiazem
  • (+)-cis-Diltiazem
  • (+)-Diltiazem
  • d-Diltiazem
  • Dilzem
  • Coras
  • Adizem XL
  • Cartia XT
  • Balcor
  • Dilzem retard
  • Diltia XT

Work with Diltiazem

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Diltiazem hydrochloride33286-22-5Salt

Similar compounds

(2S,3S)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-one42399-49-535 % similar 4-Methoxyphenyl 2,3,4,6-tetra-O-acetyl-beta-D-glucopyanoside14581-81-835 % similar 4-Methoxyphenyl 2,3,4,6-tetra-O-acetyl-beta-D-galactopyranoside2872-65-335 % similar Anisyl acetate104-21-232 % similar Anisomycin22862-76-632 % similar Pyrilamine maleate59-33-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook