methyl 3-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: methyl 3-(1,3-benzodioxol-5-ylcarbonylcarbamothioylamino)-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: methyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzylpiperazin-1-yl)benzoate CAS Name: 3-[[[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid methyl ester IUPAC Name: methyl 3-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-4-(4-benzylpiperazin-1-yl)benzoate Traditional Name: 4-(4-benzylpiperazino)-3-(piperonyloylthiocarbamoylamino)benzoic acid methyl ester Formula: C28H28N4O5S MolecularWeight: 532.61072

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C28H28N4O5S/c1-35-27(34)21-7-9-23(32-13-11-31(12-14-32)17-19-5-3-2-4-6-19)22(15-21)29-28(38)30-26(33)20-8-10-24-25(16-20)37-18-36-24/h2-10,15-16H,11-14,17-18H2,1H3,(H2,29,30,33,38)