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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCSCC(CC(=O)OCCN1CCCCC1)C(=O)C2=CN=CC=C2

Isomeric SMILES

CC(=O)NCCSCC(CC(=O)OCCN1CCCCC1)C(=O)C2=CN=CC=C2

InChI

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