N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methyl-benzo[b][1,4]benzothiazepine-3-carboxamide

Systemtic Name: N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methyl-benzo[b][1,4]benzothiazepine-3-carboxamide Openeye Name: N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methyl-benzo[b][1,4]benzothiazepine-3-carboxamide CAS Name: N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methyl-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-ethyl-8-methylbenzo[b][1,4]benzothiazepine-3-carboxamide Traditional Name: 6-ethyl-8-methyl-N-piperonyl-benzo[b][1,4]benzothiazepine-3-carboxamide Formula: C25H22N2O3S MolecularWeight: 430.51878

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=C(C=CC(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)SC5=C1C=C(C=C5)C

Isomeric SMILES

CCC1=NC2=C(C=CC(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)SC5=C1C=C(C=C5)C

InChI

InChI=1S/C25H22N2O3S/c1-3-19-18-10-15(2)4-8-23(18)31-24-9-6-17(12-20(24)27-19)25(28)26-13-16-5-7-21-22(11-16)30-14-29-21/h4-12H,3,13-14H2,1-2H3,(H,26,28)