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

Systemtic Name: 2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[3-oxo-1-[(1-oxohexylamino)-sulfanylidenemethyl]-2-piperazinyl]acetic acid 2-phenoxyethyl ester IUPAC Name: 2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-(caproylthiocarbamoyl)-3-keto-piperazin-2-yl]acetic acid 2-phenoxyethyl ester Formula: C21H29N3O5S MolecularWeight: 435.53706

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOC2=CC=CC=C2

Isomeric SMILES

CCCCCC(=O)NC(=S)N1CCNC(=O)C1CC(=O)OCCOC2=CC=CC=C2

InChI

InChI=1S/C21H29N3O5S/c1-2-3-5-10-18(25)23-21(30)24-12-11-22-20(27)17(24)15-19(26)29-14-13-28-16-8-6-4-7-9-16/h4,6-9,17H,2-3,5,10-15H2,1H3,(H,22,27)(H,23,25,30)