S-[2-[[1-(4-methylpiperazin-1-yl)-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate

Systemtic Name: S-[2-[[1-(4-methylpiperazin-1-yl)-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-(hydroxymethyl)-2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[3-hydroxy-1-(4-methyl-1-piperazinyl)-1-oxopropan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[3-hydroxy-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-keto-1-methylol-2-(4-methylpiperazino)ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C21H32N4O4S MolecularWeight: 436.56818

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCN(CC2)C

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CO)C(=O)N2CCN(CC2)C

InChI

InChI=1S/C21H32N4O4S/c1-17(27)30-15-14-25(9-8-18-6-4-3-5-7-18)21(29)22-19(16-26)20(28)24-12-10-23(2)11-13-24/h3-7,19,26H,8-16H2,1-2H3,(H,22,29)