methyl 4-[4-(phenylmethyl)piperazin-1-yl]-3-(2-phenylsulfanylethanoylamino)benzoate

Systemtic Name: methyl 4-[4-(phenylmethyl)piperazin-1-yl]-3-(2-phenylsulfanylethanoylamino)benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(2-phenylsulfanylacetyl)amino]benzoate CAS Name: 3-[[1-oxo-2-(phenylthio)ethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(2-phenylsulfanylacetyl)amino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[[2-(phenylthio)acetyl]amino]benzoic acid methyl ester Formula: C27H29N3O3S MolecularWeight: 475.60246

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=O)CSC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=O)CSC4=CC=CC=C4

InChI

InChI=1S/C27H29N3O3S/c1-33-27(32)22-12-13-25(24(18-22)28-26(31)20-34-23-10-6-3-7-11-23)30-16-14-29(15-17-30)19-21-8-4-2-5-9-21/h2-13,18H,14-17,19-20H2,1H3,(H,28,31)