[2-(azocan-1-yl)-2-oxidanylidene-ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate

Systemtic Name: [2-(azocan-1-yl)-2-oxidanylidene-ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate Openeye Name: [2-(azocan-1-yl)-2-oxo-ethyl] 2-[(3,5-dimethylisoxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate CAS Name: 2-[(3,5-dimethyl-4-isoxazolyl)methylthio]-3-pyridinecarboxylic acid [2-(1-azocanyl)-2-oxoethyl] ester IUPAC Name: [2-(azocan-1-yl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate Traditional Name: 2-[(3,5-dimethylisoxazol-4-yl)methylthio]nicotinic acid [2-(azocan-1-yl)-2-keto-ethyl] ester Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NO1)C)CSC2=C(C=CC=N2)C(=O)OCC(=O)N3CCCCCCC3

Isomeric SMILES

CC1=C(C(=NO1)C)CSC2=C(C=CC=N2)C(=O)OCC(=O)N3CCCCCCC3

InChI

InChI=1S/C21H27N3O4S/c1-15-18(16(2)28-23-15)14-29-20-17(9-8-10-22-20)21(26)27-13-19(25)24-11-6-4-3-5-7-12-24/h8-10H,3-7,11-14H2,1-2H3