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

Systemtic Name: S-[2-[[3-(4-nitrophenyl)-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl]carbamoyl-phenethyl-amino]ethyl] ethanethioate Openeye Name: S-[2-[[1-[(4-nitrophenyl)methyl]-2-oxo-2-(1-piperidyl)ethyl]carbamoyl-phenethyl-amino]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[[[[3-(4-nitrophenyl)-1-oxo-1-(1-piperidinyl)propan-2-yl]amino]-oxomethyl]-phenethylamino]ethyl] ester IUPAC Name: S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-phenethylamino]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[[2-keto-1-(4-nitrobenzyl)-2-piperidino-ethyl]carbamoyl-phenethyl-amino]ethyl] ester Formula: C27H34N4O5S MolecularWeight: 526.64766

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCCCC3

Isomeric SMILES

CC(=O)SCCN(CCC1=CC=CC=C1)C(=O)NC(CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3CCCCC3

InChI

InChI=1S/C27H34N4O5S/c1-21(32)37-19-18-30(17-14-22-8-4-2-5-9-22)27(34)28-25(26(33)29-15-6-3-7-16-29)20-23-10-12-24(13-11-23)31(35)36/h2,4-5,8-13,25H,3,6-7,14-20H2,1H3,(H,28,34)