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

Systemtic Name: phenethyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: phenethyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[(2S)-3-oxo-1-[(1-oxohexylamino)-sulfanylidenemethyl]-2-piperazinyl]acetic acid phenethyl ester IUPAC Name: phenethyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[(2S)-1-(caproylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid phenethyl ester Formula: C21H29N3O4S MolecularWeight: 419.53766

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCC2=CC=CC=C2

Isomeric SMILES

CCCCCC(=O)NC(=S)N1CCNC(=O)[C@@H]1CC(=O)OCCC2=CC=CC=C2

InChI

InChI=1S/C21H29N3O4S/c1-2-3-5-10-18(25)23-21(29)24-13-12-22-20(27)17(24)15-19(26)28-14-11-16-8-6-4-7-9-16/h4,6-9,17H,2-3,5,10-15H2,1H3,(H,22,27)(H,23,25,29)/t17-/m0/s1