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

Systemtic Name: (phenylmethyl) 2-[1-(octanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 2-[1-(octanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[(1-oxooctylamino)-sulfanylidenemethyl]-2-piperazinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[1-(octanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-(caprylylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid benzyl ester Formula: C22H31N3O4S MolecularWeight: 433.56424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H31N3O4S/c1-2-3-4-5-9-12-19(26)24-22(30)25-14-13-23-21(28)18(25)15-20(27)29-16-17-10-7-6-8-11-17/h6-8,10-11,18H,2-5,9,12-16H2,1H3,(H,23,28)(H,24,26,30)