methyl 3-[(1-phenylcyclopentyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-[(1-phenylcyclopentyl)carbonylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(1-phenylcyclopentanecarbonyl)carbamothioylamino]benzoate CAS Name: 3-[[[[oxo-(1-phenylcyclopentyl)methyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(4-benzylpiperazin-1-yl)-3-[(1-phenylcyclopentanecarbonyl)carbamothioylamino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[(1-phenylcyclopentanecarbonyl)thiocarbamoylamino]benzoic acid methyl ester Formula: C32H36N4O3S MolecularWeight: 556.71824

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4(CCCC4)C5=CC=CC=C5

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4(CCCC4)C5=CC=CC=C5

InChI

InChI=1S/C32H36N4O3S/c1-39-29(37)25-14-15-28(36-20-18-35(19-21-36)23-24-10-4-2-5-11-24)27(22-25)33-31(40)34-30(38)32(16-8-9-17-32)26-12-6-3-7-13-26/h2-7,10-15,22H,8-9,16-21,23H2,1H3,(H2,33,34,38,40)