methyl 2-[(2S)-1-[[2-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-1-[[2-(3-methylbutoxy)phenyl]carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[(2-isopentyloxybenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[(2S)-1-[[[[2-(3-methylbutoxy)phenyl]-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[[2-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[(2S)-1-[(2-isoamoxybenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid methyl ester Formula: C20H27N3O5S MolecularWeight: 421.51048

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCOC1=CC=CC=C1C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC

Isomeric SMILES

CC(C)CCOC1=CC=CC=C1C(=O)NC(=S)N2CCNC(=O)[C@@H]2CC(=O)OC

InChI

InChI=1S/C20H27N3O5S/c1-13(2)8-11-28-16-7-5-4-6-14(16)18(25)22-20(29)23-10-9-21-19(26)15(23)12-17(24)27-3/h4-7,13,15H,8-12H2,1-3H3,(H,21,26)(H,22,25,29)/t15-/m0/s1