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)
pKa
8.06
Water solubility
465 mg/L
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.

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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

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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

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