(phenylmethyl) 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[(2S)-3-oxo-1-[(1-oxohexylamino)-sulfanylidenemethyl]-2-piperazinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[(2S)-1-(caproylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid benzyl ester Formula: C20H27N3O4S MolecularWeight: 405.51108

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCC2=CC=CC=C2

Isomeric SMILES

CCCCCC(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C20H27N3O4S/c1-2-3-5-10-17(24)22-20(28)23-12-11-21-19(26)16(23)13-18(25)27-14-15-8-6-4-7-9-15/h4,6-9,16H,2-3,5,10-14H2,1H3,(H,21,26)(H,22,24,28)/t16-/m0/s1