4-[2-[[(4-methyl-2-sulfanyl-phenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxidanylidene-ethyl]benzoic acid

Systemtic Name: 4-[2-[[(4-methyl-2-sulfanyl-phenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxidanylidene-ethyl]benzoic acid Openeye Name: 4-[2-[[(4-methyl-2-sulfanyl-phenyl)-[2-(1-piperidyl)phenyl]methyl]amino]-2-oxo-ethyl]benzoic acid CAS Name: 4-[2-[[(2-mercapto-4-methylphenyl)-[2-(1-piperidinyl)phenyl]methyl]amino]-2-oxoethyl]benzoic acid IUPAC Name: 4-[2-[[(4-methyl-2-sulfanylphenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid Traditional Name: 4-[2-keto-2-[[(2-mercapto-4-methyl-phenyl)-(2-piperidinophenyl)methyl]amino]ethyl]benzoic acid Formula: C28H30N2O3S MolecularWeight: 474.6144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C2=CC=CC=C2N3CCCCC3)NC(=O)CC4=CC=C(C=C4)C(=O)O)S

Isomeric SMILES

CC1=CC(=C(C=C1)C(C2=CC=CC=C2N3CCCCC3)NC(=O)CC4=CC=C(C=C4)C(=O)O)S

InChI

InChI=1S/C28H30N2O3S/c1-19-9-14-23(25(34)17-19)27(22-7-3-4-8-24(22)30-15-5-2-6-16-30)29-26(31)18-20-10-12-21(13-11-20)28(32)33/h3-4,7-14,17,27,34H,2,5-6,15-16,18H2,1H3,(H,29,31)(H,32,33)