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

Systemtic Name: [2-[3-bromanyl-4-(3,3-dimethylbutanoylamino)phenyl]carbonylimino-1,3-thiazol-3-yl]methyl piperidine-4-carboxylate Openeye Name: [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]iminothiazol-3-yl]methyl piperidine-4-carboxylate CAS Name: 4-piperidinecarboxylic acid [2-[[3-bromo-4-[(3,3-dimethyl-1-oxobutyl)amino]phenyl]-oxomethyl]imino-3-thiazolyl]methyl ester IUPAC Name: [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl piperidine-4-carboxylate Traditional Name: isonipecotic acid [2-[3-bromo-4-(3,3-dimethylbutanoylamino)benzoyl]imino-4-thiazolin-3-yl]methyl ester Formula: C23H29BrN4O4S MolecularWeight: 537.46976

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29BrN4O4S/c1-23(2,3)13-19(29)26-18-5-4-16(12-17(18)24)20(30)27-22-28(10-11-33-22)14-32-21(31)15-6-8-25-9-7-15/h4-5,10-12,15,25H,6-9,13-14H2,1-3H3,(H,26,29)