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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:04:45 UTC
Update Date2025-03-21 18:28:42 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00073542
Frequency40.5
Structure
Chemical FormulaC21H24ClN3O2S
Molecular Mass417.1278
SMILESOCCOCCN1CCN(C2=Nc3ccc(Cl)cc3Sc3ccccc32)CC1
InChI KeyXYWNAPNAVLSZLI-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classbenzothiazepines
Subclass dibenzothiazepines
Direct Parent dibenzothiazepines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • alcohols and polyols
  • amidines
  • aryl chlorides
  • azacyclic compounds
  • benzenoids
  • dialkyl ethers
  • diarylthioethers
  • hydrocarbon derivatives
  • imidolactams
  • n-alkylpiperazines
  • organochlorides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • trialkylamines
    • Substituents
  • ether
  • organochloride
  • amidine
  • organohalogen compound
  • aryl thioether
  • dialkyl ether
  • propargyl-type 1,3-dipolar organic compound
  • dibenzothiazepine
  • piperazine
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • imidolactam
  • tertiary amine
  • diarylthioether
  • aryl chloride
  • alcohol
  • azacycle
  • n-alkylpiperazine
  • tertiary aliphatic amine
  • organic 1,3-dipolar compound
  • aryl halide
  • organic oxygen compound
  • thioether
  • 1,4-diazinane
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • amine
  • organooxygen compound