[2-[3-fluoranyl-4-(3-methylbutanoylamino)phenyl]carbonylimino-1,3-thiazol-3-yl]methyl piperidine-4-carboxylate

Systemtic Name: [2-[3-fluoranyl-4-(3-methylbutanoylamino)phenyl]carbonylimino-1,3-thiazol-3-yl]methyl piperidine-4-carboxylate Openeye Name: [2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]iminothiazol-3-yl]methyl piperidine-4-carboxylate CAS Name: 4-piperidinecarboxylic acid [2-[[3-fluoro-4-[(3-methyl-1-oxobutyl)amino]phenyl]-oxomethyl]imino-3-thiazolyl]methyl ester IUPAC Name: [2-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl piperidine-4-carboxylate Traditional Name: isonipecotic acid [2-[3-fluoro-4-(isovalerylamino)benzoyl]imino-4-thiazolin-3-yl]methyl ester Formula: C22H27FN4O4S MolecularWeight: 462.537583

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=C(C=C(C=C1)C(=O)N=C2N(C=CS2)COC(=O)C3CCNCC3)F

Isomeric SMILES

CC(C)CC(=O)NC1=C(C=C(C=C1)C(=O)N=C2N(C=CS2)COC(=O)C3CCNCC3)F

InChI

InChI=1S/C22H27FN4O4S/c1-14(2)11-19(28)25-18-4-3-16(12-17(18)23)20(29)26-22-27(9-10-32-22)13-31-21(30)15-5-7-24-8-6-15/h3-4,9-10,12,14-15,24H,5-8,11,13H2,1-2H3,(H,25,28)