1-piperidin-2-ylethyl 3-(2-acetamidoethylsulfanylmethyl)-4-oxidanylidene-4-pyridin-3-yl-butanoate

Systemtic Name: 1-piperidin-2-ylethyl 3-(2-acetamidoethylsulfanylmethyl)-4-oxidanylidene-4-pyridin-3-yl-butanoate Openeye Name: 1-(2-piperidyl)ethyl 3-(2-acetamidoethylsulfanylmethyl)-4-oxo-4-(3-pyridyl)butanoate CAS Name: 3-[(2-acetamidoethylthio)methyl]-4-oxo-4-(3-pyridinyl)butanoic acid 1-(2-piperidinyl)ethyl ester IUPAC Name: 1-piperidin-2-ylethyl 3-(2-acetamidoethylsulfanylmethyl)-4-oxo-4-pyridin-3-ylbutanoate Traditional Name: 3-[(2-acetamidoethylthio)methyl]-4-keto-4-(3-pyridyl)butyric acid 1-(2-piperidyl)ethyl ester Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1CCCCN1)OC(=O)CC(CSCCNC(=O)C)C(=O)C2=CN=CC=C2

Isomeric SMILES

CC(C1CCCCN1)OC(=O)CC(CSCCNC(=O)C)C(=O)C2=CN=CC=C2

InChI

InChI=1S/C21H31N3O4S/c1-15(19-7-3-4-9-24-19)28-20(26)12-18(14-29-11-10-23-16(2)25)21(27)17-6-5-8-22-13-17/h5-6,8,13,15,18-19,24H,3-4,7,9-12,14H2,1-2H3,(H,23,25)