[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxidanylidene-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate

Systemtic Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxidanylidene-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate Openeye Name: [2-[4-(m-tolylmethyl)piperazin-1-yl]-2-oxo-ethyl] 3-cyano-6-cyclopropyl-2-methylsulfanyl-pyridine-4-carboxylate CAS Name: 3-cyano-6-cyclopropyl-2-(methylthio)-4-pyridinecarboxylic acid [2-[4-[(3-methylphenyl)methyl]-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylate Traditional Name: 3-cyano-6-cyclopropyl-2-(methylthio)isonicotinic acid [2-keto-2-[4-(3-methylbenzyl)piperazino]ethyl] ester Formula: C25H28N4O3S MolecularWeight: 464.57982

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=CC(=NC(=C3C#N)SC)C4CC4

InChI

InChI=1S/C25H28N4O3S/c1-17-4-3-5-18(12-17)15-28-8-10-29(11-9-28)23(30)16-32-25(31)20-13-22(19-6-7-19)27-24(33-2)21(20)14-26/h3-5,12-13,19H,6-11,15-16H2,1-2H3