S-[2-[4-methyl-3-[2-(4-nitrophenyl)ethylcarbamoylamino]-1-propanoyl-piperazin-2-yl]ethyl] ethanethioate

Systemtic Name: S-[2-[4-methyl-3-[2-(4-nitrophenyl)ethylcarbamoylamino]-1-propanoyl-piperazin-2-yl]ethyl] ethanethioate Openeye Name: S-[2-[4-methyl-3-[2-(4-nitrophenyl)ethylcarbamoylamino]-1-propanoyl-piperazin-2-yl]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[4-methyl-3-[[[2-(4-nitrophenyl)ethylamino]-oxomethyl]amino]-1-(1-oxopropyl)-2-piperazinyl]ethyl] ester IUPAC Name: S-[2-[4-methyl-3-[2-(4-nitrophenyl)ethylcarbamoylamino]-1-propanoylpiperazin-2-yl]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[4-methyl-3-[2-(4-nitrophenyl)ethylcarbamoylamino]-1-propionyl-piperazin-2-yl]ethyl] ester Formula: C21H31N5O5S MolecularWeight: 465.56634

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCN(C(C1CCSC(=O)C)NC(=O)NCCC2=CC=C(C=C2)[N+](=O)[O-])C

Isomeric SMILES

CCC(=O)N1CCN(C(C1CCSC(=O)C)NC(=O)NCCC2=CC=C(C=C2)[N+](=O)[O-])C

InChI

InChI=1S/C21H31N5O5S/c1-4-19(28)25-13-12-24(3)20(18(25)10-14-32-15(2)27)23-21(29)22-11-9-16-5-7-17(8-6-16)26(30)31/h5-8,18,20H,4,9-14H2,1-3H3,(H2,22,23,29)