Molecular Identity
Diltiazem
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate
PubChem CID: 39186
Diltiazem is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. A calcium-channel blocker and vasodilator, it is used as the hydrochloride in the management of angina pectoris and hypertension. It has a role as a vasodilator agent, an antihypertensive agent and a calcium channel blocker. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.
2D Structure
Properties
C22H26N2O4S
Molecular Formula
414.50
Molecular Weight
g/mol
414.1613
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
84.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
6
H-Bond Acceptors
565
Complexity
SMILES
Canonical SMILES
SMILES: CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OCIsomeric SMILES
SMILES: CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OCSynonyms(20)
diltiazem42399-41-7d-cis-DiltiazemDilcontinDilticardAcalixAnohealIncoril APDiltiazemumSurazemDilacor-XR(2S,3S)-5-(2-(dimethylamino)ethyl)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-3-yl acetateHerbesserDitiazDiltiazem extended release
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Diltiazem
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