[(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxidanylidene-butanoate hydrate

Systemtic Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-yl-cyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxidanylidene-butanoate hydrate Openeye Name: [(1R,2S)-2-(methylcarbamothioyl)-2-(3-pyridyl)cyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxo-butanoate hydrate CAS Name: 4-(4-methyl-1-piperazinyl)-4-oxobutanoic acid [(1R,2S)-2-[methylamino(sulfanylidene)methyl]-2-(3-pyridinyl)cyclohexyl] ester hydrate IUPAC Name: [(1R,2S)-2-(methylcarbamothioyl)-2-pyridin-3-ylcyclohexyl] 4-(4-methylpiperazin-1-yl)-4-oxobutanoate hydrate Traditional Name: 4-keto-4-(4-methylpiperazino)butyric acid [(1R,2S)-2-(methylthiocarbamoyl)-2-(3-pyridyl)cyclohexyl] ester hydrate Formula: C22H34N4O4S MolecularWeight: 450.59476

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=S)C1(CCCCC1OC(=O)CCC(=O)N2CCN(CC2)C)C3=CN=CC=C3.O

Isomeric SMILES

CNC(=S)[C@@]1(CCCC[C@H]1OC(=O)CCC(=O)N2CCN(CC2)C)C3=CN=CC=C3.O

InChI

InChI=1S/C22H32N4O3S.H2O/c1-23-21(30)22(17-6-5-11-24-16-17)10-4-3-7-18(22)29-20(28)9-8-19(27)26-14-12-25(2)13-15-26;/h5-6,11,16,18H,3-4,7-10,12-15H2,1-2H3,(H,23,30);1H2/t18-,22+;/m1./s1