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

Systemtic Name: S-[2-[3-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methyl-1-propanoyl-piperazin-2-yl]ethyl] ethanethioate Openeye Name: S-[2-[3-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methyl-1-propanoyl-piperazin-2-yl]ethyl] ethanethioate CAS Name: ethanethioic acid S-[2-[3-[[[2-(4-chlorophenyl)ethylamino]-oxomethyl]amino]-4-methyl-1-(1-oxopropyl)-2-piperazinyl]ethyl] ester IUPAC Name: S-[2-[3-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methyl-1-propanoylpiperazin-2-yl]ethyl] ethanethioate Traditional Name: ethanethioic acid S-[2-[3-[2-(4-chlorophenyl)ethylcarbamoylamino]-4-methyl-1-propionyl-piperazin-2-yl]ethyl] ester Formula: C21H31ClN4O3S MolecularWeight: 455.01384

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N1CCN(C(C1CCSC(=O)C)NC(=O)NCCC2=CC=C(C=C2)Cl)C

Isomeric SMILES

CCC(=O)N1CCN(C(C1CCSC(=O)C)NC(=O)NCCC2=CC=C(C=C2)Cl)C

InChI

InChI=1S/C21H31ClN4O3S/c1-4-19(28)26-13-12-25(3)20(18(26)10-14-30-15(2)27)24-21(29)23-11-9-16-5-7-17(22)8-6-16/h5-8,18,20H,4,9-14H2,1-3H3,(H2,23,24,29)