[2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 1-(4-methylphenyl)-6-oxidanylidene-2-thiophen-2-yl-piperidine-3-carboxylate

Systemtic Name: [2-[cyanomethyl(phenyl)amino]-2-oxidanylidene-ethyl] 1-(4-methylphenyl)-6-oxidanylidene-2-thiophen-2-yl-piperidine-3-carboxylate Openeye Name: [2-[N-(cyanomethyl)anilino]-2-oxo-ethyl] 6-oxo-1-(p-tolyl)-2-(2-thienyl)piperidine-3-carboxylate CAS Name: 1-(4-methylphenyl)-6-oxo-2-thiophen-2-yl-3-piperidinecarboxylic acid [2-[N-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylate Traditional Name: 6-keto-1-(p-tolyl)-2-(2-thienyl)nipecotic acid [2-[N-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C27H25N3O4S MolecularWeight: 487.5701

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(C(CCC2=O)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3)C4=CC=CS4

Isomeric SMILES

CC1=CC=C(C=C1)N2C(C(CCC2=O)C(=O)OCC(=O)N(CC#N)C3=CC=CC=C3)C4=CC=CS4

InChI

InChI=1S/C27H25N3O4S/c1-19-9-11-21(12-10-19)30-24(31)14-13-22(26(30)23-8-5-17-35-23)27(33)34-18-25(32)29(16-15-28)20-6-3-2-4-7-20/h2-12,17,22,26H,13-14,16,18H2,1H3