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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 15:21:15 UTC
Update Date2025-03-25 01:01:32 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID02249966
Frequency0.5
Structure
Chemical FormulaC22H27N3O3S
Molecular Mass413.1773
SMILESCOc1cccc2c1Sc1ccccc1N=C2N1CCN(CCOCCO)CC1
InChI KeyVTMUHVBLNWLAOA-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classbenzothiazepines
Subclass dibenzothiazepines
Direct Parent dibenzothiazepines
Geometric Descriptor aromatic heteropolycyclic compounds
Alternative Parents
  • alcohols and polyols
  • alkyl aryl ethers
  • amidines
  • anisoles
  • azacyclic compounds
  • dialkyl ethers
  • diarylthioethers
  • hydrocarbon derivatives
  • imidolactams
  • n-alkylpiperazines
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • trialkylamines
    • Substituents
  • phenol ether
  • ether
  • amidine
  • alkyl aryl ether
  • aryl thioether
  • dialkyl ether
  • propargyl-type 1,3-dipolar organic compound
  • dibenzothiazepine
  • piperazine
  • aromatic heteropolycyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • imidolactam
  • tertiary amine
  • diarylthioether
  • alcohol
  • azacycle
  • n-alkylpiperazine
  • tertiary aliphatic amine
  • organic 1,3-dipolar compound
  • organic oxygen compound
  • thioether
  • anisole
  • 1,4-diazinane
  • hydrocarbon derivative
  • benzenoid
  • organic nitrogen compound
  • amine
  • organooxygen compound