3-phenylpropyl 2-[1-[(3-butan-2-yloxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[1-[(3-butan-2-yloxyphenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[3-oxo-1-[(3-sec-butoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-butan-2-yloxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[3-keto-1-[(3-sec-butoxybenzoyl)thiocarbamoyl]piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C27H33N3O5S MolecularWeight: 511.63302

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)OC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CCC(C)OC1=CC=CC(=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C27H33N3O5S/c1-3-19(2)35-22-13-7-12-21(17-22)25(32)29-27(36)30-15-14-28-26(33)23(30)18-24(31)34-16-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-13,17,19,23H,3,8,11,14-16,18H2,1-2H3,(H,28,33)(H,29,32,36)