tert-butyl 4-[2-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylpropanoyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[2-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]sulfanylpropanoyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[2-[2-(4-methylanilino)-2-oxo-ethyl]sulfanylpropanoyl]piperazine-1-carboxylate CAS Name: 4-[2-[[2-(4-methylanilino)-2-oxoethyl]thio]-1-oxopropyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoyl]piperazine-1-carboxylate Traditional Name: 4-[2-[[2-keto-2-(p-toluidino)ethyl]thio]propanoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC(=O)CSC(C)C(=O)N2CCN(CC2)C(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)NC(=O)CSC(C)C(=O)N2CCN(CC2)C(=O)OC(C)(C)C

InChI

InChI=1S/C21H31N3O4S/c1-15-6-8-17(9-7-15)22-18(25)14-29-16(2)19(26)23-10-12-24(13-11-23)20(27)28-21(3,4)5/h6-9,16H,10-14H2,1-5H3,(H,22,25)