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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:30:28 UTC
Update Date2025-03-21 18:41:36 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00135110
Frequency18.6
Structure
Chemical FormulaC19H20N4OS
Molecular Mass352.1358
SMILESNCC(=O)N1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChI KeyVPVKGVOGDDCCOI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classbenzothiazepines
Subclass dibenzothiazepines
Direct Parent dibenzothiazepines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • alpha amino acid amides
  • alpha amino acids
  • amidines
  • azacyclic compounds
  • benzenoids
  • carbonyl compounds
  • carboxylic acids and derivatives
  • diarylthioethers
  • hydrocarbon derivatives
  • imidolactams
  • monoalkylamines
  • organic oxides
  • organopnictogen compounds
  • piperazines
  • propargyl-type 1,3-dipolar organic compounds
  • tertiary carboxylic acid amides
    • Substituents
  • carbonyl group
  • amidine
  • alpha-amino acid or derivatives
  • carboxylic acid derivative
  • aryl thioether
  • propargyl-type 1,3-dipolar organic compound
  • dibenzothiazepine
  • organic oxide
  • piperazine
  • aromatic heteropolycyclic compound
  • tertiary carboxylic acid amide
  • organonitrogen compound
  • alpha-amino acid
  • organopnictogen compound
  • imidolactam
  • diarylthioether
  • alpha-amino acid amide
  • azacycle
  • organic 1,3-dipolar compound
  • carboxamide group
  • organic oxygen compound
  • thioether
  • 1,4-diazinane
  • hydrocarbon derivative
  • benzenoid
  • primary aliphatic amine
  • organic nitrogen compound
  • organooxygen compound