Record Information
Creation date2015-10-09 22:31:21 UTC
Update date2017-01-19 02:36:28 UTC
FoodComEx IDPC000579
FoodDB RecordFDB023076
Chemical Information
DescriptionDeacetyldiltiazem is a metabolite product of the drug Diltiazem (a coronary vasodilator), and is present in the plasma of individuals taking that medication. (PMID 2328299) The action mechanisms involved in the effect of Deacetyldiltiazem on blood rheological (erythrocyte deformation) properties appeared to be similar to Diltiazem, but different from other metabolites of this drug. (PMID 3411434) [HMDB]
CAS Number42399-40-6
Chemical FormulaC20H24N2O3S
IUPAC name(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
InChI IdentifierInChI=1S/C20H24N2O3S/c1-21(2)12-13-22-16-6-4-5-7-17(16)26-19(18(23)20(22)24)14-8-10-15(25-3)11-9-14/h4-11,18-19,23H,12-13H2,1-3H3/t18-,19+/m1/s1
Isomeric SMILESCOC1=CC=C(C=C1)[C@@H]1SC2=CC=CC=C2N(CCN(C)C)C(=O)[C@@H]1O
Average Molecular Weight372.481
Monoisotopic Molecular Weight372.150763334
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazepines. These are organic compounds containing a benzene fused to a thiazepine ring (a seven-membered ring with a nitrogen atom and a sulfur atom replacing two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
Sub ClassNot Available
Direct ParentBenzothiazepines
Alternative Parents
  • Benzothiazepine
  • Phenol ether
  • Methoxybenzene
  • Anisole
  • Aryl thioether
  • Phenoxy compound
  • Alkyl aryl ether
  • Alkylarylthioether
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Secondary alcohol
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Ether
  • Thioether
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 200 mg
Delivery TimeNot Available
Storage Formsolid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez
Commercial Vendors
Toronto Research Chemicals D288685