phenethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxidanylidene-butanoate

Systemtic Name: phenethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxidanylidene-butanoate Openeye Name: phenethyl 4-[[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]carbamothioylamino]-4-oxo-butanoate CAS Name: 4-[[[4-[(4-methyl-1-piperidinyl)sulfonyl]anilino]-sulfanylidenemethyl]amino]-4-oxobutanoic acid phenethyl ester IUPAC Name: phenethyl 4-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]-4-oxobutanoate Traditional Name: 4-keto-4-[[4-(4-methylpiperidino)sulfonylphenyl]thiocarbamoylamino]butyric acid phenethyl ester Formula: C25H31N3O5S2 MolecularWeight: 517.66074

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

Isomeric SMILES

CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)NC(=O)CCC(=O)OCCC3=CC=CC=C3

InChI

InChI=1S/C25H31N3O5S2/c1-19-13-16-28(17-14-19)35(31,32)22-9-7-21(8-10-22)26-25(34)27-23(29)11-12-24(30)33-18-15-20-5-3-2-4-6-20/h2-10,19H,11-18H2,1H3,(H2,26,27,29,34)