5-(phenylmethyl)-10-piperazin-1-yl-benzo[b][1,4]benzothiazepin-6-one hydrate dihydrochloride

Systemtic Name: 5-(phenylmethyl)-10-piperazin-1-yl-benzo[b][1,4]benzothiazepin-6-one hydrate dihydrochloride Openeye Name: 5-benzyl-10-piperazin-1-yl-benzo[b][1,4]benzothiazepin-6-one hydrate dihydrochloride CAS Name: 5-(phenylmethyl)-10-(1-piperazinyl)-6-benzo[b][1,4]benzothiazepinone hydrate dihydrochloride IUPAC Name: 5-benzyl-10-piperazin-1-ylbenzo[b][1,4]benzothiazepin-6-one hydrate dihydrochloride Traditional Name: 5-benzyl-10-piperazino-benzo[b][1,4]benzothiazepin-6-one hydrate dihydrochloride Formula: C24H27Cl2N3O2S MolecularWeight: 492.46108

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=CC=CC3=C2SC4=CC=CC=C4N(C3=O)CC5=CC=CC=C5.O.Cl.Cl

Isomeric SMILES

C1CN(CCN1)C2=CC=CC3=C2SC4=CC=CC=C4N(C3=O)CC5=CC=CC=C5.O.Cl.Cl

InChI

InChI=1S/C24H23N3OS.2ClH.H2O/c28-24-19-9-6-11-21(26-15-13-25-14-16-26)23(19)29-22-12-5-4-10-20(22)27(24)17-18-7-2-1-3-8-18;;;/h1-12,25H,13-17H2;2*1H;1H2