3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl]piperazin-2-one

Systemtic Name: 3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxidanylidene-ethyl]piperazin-2-one Openeye Name: 3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxo-ethyl]piperazin-2-one CAS Name: 3-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-2-piperazinone IUPAC Name: 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperazin-2-one Traditional Name: 3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[2-keto-2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethyl]piperazin-2-one Formula: C27H31N5O2S MolecularWeight: 489.63234

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C2=CC=CC=C2S1)C(=O)CN3CCNC(=O)C3C4=C(N(N=C4C)C5=CC=CC=C5)C

Isomeric SMILES

CC1CCN(C2=CC=CC=C2S1)C(=O)CN3CCNC(=O)C3C4=C(N(N=C4C)C5=CC=CC=C5)C

InChI

InChI=1S/C27H31N5O2S/c1-18-13-15-31(22-11-7-8-12-23(22)35-18)24(33)17-30-16-14-28-27(34)26(30)25-19(2)29-32(20(25)3)21-9-5-4-6-10-21/h4-12,18,26H,13-17H2,1-3H3,(H,28,34)