methyl 4-[2-[N-phenyl-C-[4-(phenylmethyl)piperazin-1-yl]carbonimidoyl]sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-[2-[N-phenyl-C-[4-(phenylmethyl)piperazin-1-yl]carbonimidoyl]sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-[C-(4-benzylpiperazin-1-yl)-N-phenyl-carbonimidoyl]sulfanylacetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[[phenylimino-[4-(phenylmethyl)-1-piperazinyl]methyl]thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[C-(4-benzylpiperazin-1-yl)-N-phenylcarbonimidoyl]sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[[C-(4-benzylpiperazino)-N-phenyl-carbonimidoyl]thio]acetyl]amino]benzoic acid methyl ester Formula: C28H30N4O3S MolecularWeight: 502.6278

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC(=NC2=CC=CC=C2)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC(=NC2=CC=CC=C2)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C28H30N4O3S/c1-35-27(34)23-12-14-25(15-13-23)29-26(33)21-36-28(30-24-10-6-3-7-11-24)32-18-16-31(17-19-32)20-22-8-4-2-5-9-22/h2-15H,16-21H2,1H3,(H,29,33)