2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine

Systemtic Name: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine Openeye Name: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine CAS Name: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethyl-4-pyrazolyl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine IUPAC Name: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine Traditional Name: 2-(1,3-benzodioxol-5-yl)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzothiazepine Formula: C22H23N3O2S MolecularWeight: 393.50192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=NN1C)CN2CCC(SC3=CC=CC=C32)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=C(C=NN1C)CN2CCC(SC3=CC=CC=C32)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H23N3O2S/c1-15-17(12-23-24(15)2)13-25-10-9-21(28-22-6-4-3-5-18(22)25)16-7-8-19-20(11-16)27-14-26-19/h3-8,11-12,21H,9-10,13-14H2,1-2H3