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

Systemtic Name: [2-[3-chloranyl-4-(3-ethylhexanoylamino)phenyl]carbonylimino-1,3-thiazol-3-yl]methyl piperidine-4-carboxylate Openeye Name: [2-[3-chloro-4-(3-ethylhexanoylamino)benzoyl]iminothiazol-3-yl]methyl piperidine-4-carboxylate CAS Name: 4-piperidinecarboxylic acid [2-[[3-chloro-4-[(3-ethyl-1-oxohexyl)amino]phenyl]-oxomethyl]imino-3-thiazolyl]methyl ester IUPAC Name: [2-[3-chloro-4-(3-ethylhexanoylamino)benzoyl]imino-1,3-thiazol-3-yl]methyl piperidine-4-carboxylate Traditional Name: isonipecotic acid [2-[3-chloro-4-(3-ethylhexanoylamino)benzoyl]imino-4-thiazolin-3-yl]methyl ester Formula: C25H33ClN4O4S MolecularWeight: 521.07192

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H33ClN4O4S/c1-3-5-17(4-2)14-22(31)28-21-7-6-19(15-20(21)26)23(32)29-25-30(12-13-35-25)16-34-24(33)18-8-10-27-11-9-18/h6-7,12-13,15,17-18,27H,3-5,8-11,14,16H2,1-2H3,(H,28,31)