3-[4-(2,5-dimethylphenyl)piperazin-1-yl]carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one

Systemtic Name: 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one Openeye Name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5H-benzo[b][1,4]benzothiazepin-6-one CAS Name: 3-[[4-(2,5-dimethylphenyl)-1-piperazinyl]-oxomethyl]-5H-benzo[b][1,4]benzothiazepin-6-one IUPAC Name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5H-benzo[b][1,4]benzothiazepin-6-one Traditional Name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5H-benzo[b][1,4]benzothiazepin-6-one Formula: C26H25N3O2S MolecularWeight: 443.5606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2CCN(CC2)C(=O)C3=CC4=C(C=C3)SC5=CC=CC=C5C(=O)N4

InChI

InChI=1S/C26H25N3O2S/c1-17-7-8-18(2)22(15-17)28-11-13-29(14-12-28)26(31)19-9-10-24-21(16-19)27-25(30)20-5-3-4-6-23(20)32-24/h3-10,15-16H,11-14H2,1-2H3,(H,27,30)