methyl 4-[[2-[4-(3-morpholin-4-ylpropylcarbamothioyl)piperazin-1-yl]-2-oxidanylidene-ethanoyl]amino]benzoate

Systemtic Name: methyl 4-[[2-[4-(3-morpholin-4-ylpropylcarbamothioyl)piperazin-1-yl]-2-oxidanylidene-ethanoyl]amino]benzoate Openeye Name: methyl 4-[[2-[4-(3-morpholinopropylcarbamothioyl)piperazin-1-yl]-2-oxo-acetyl]amino]benzoate CAS Name: 4-[[2-[4-[[3-(4-morpholinyl)propylamino]-sulfanylidenemethyl]-1-piperazinyl]-1,2-dioxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[4-(3-morpholin-4-ylpropylcarbamothioyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate Traditional Name: 4-[[2-keto-2-[4-(3-morpholinopropylthiocarbamoyl)piperazino]acetyl]amino]benzoic acid methyl ester Formula: C22H31N5O5S MolecularWeight: 477.57704

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C(=O)N2CCN(CC2)C(=S)NCCCN3CCOCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C(=O)N2CCN(CC2)C(=S)NCCCN3CCOCC3

InChI

InChI=1S/C22H31N5O5S/c1-31-21(30)17-3-5-18(6-4-17)24-19(28)20(29)26-9-11-27(12-10-26)22(33)23-7-2-8-25-13-15-32-16-14-25/h3-6H,2,7-16H2,1H3,(H,23,33)(H,24,28)