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

Systemtic Name: (phenylmethyl) 2-[1-[(2-hexoxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(2-hexoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(2-hexoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid benzyl ester Formula: C27H33N3O5S MolecularWeight: 511.63302

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=CC=C1C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCCCCCOC1=CC=CC=C1C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O5S/c1-2-3-4-10-17-34-23-14-9-8-13-21(23)25(32)29-27(36)30-16-15-28-26(33)22(30)18-24(31)35-19-20-11-6-5-7-12-20/h5-9,11-14,22H,2-4,10,15-19H2,1H3,(H,28,33)(H,29,32,36)