ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(1,2-oxazol-3-ylmethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(1,2-oxazol-3-ylmethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[6-(benzothiophen-3-yl)-3-(isoxazol-3-ylmethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate CAS Name: (3S)-1-[6-(1-benzothiophen-3-yl)-3-[(3-isoxazolylmethylamino)-oxomethyl]-2-pyridin-1-iumyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[6-(1-benzothiophen-3-yl)-3-(1,2-oxazol-3-ylmethylcarbamoyl)pyridin-1-ium-2-yl]piperidine-3-carboxylate Traditional Name: (3S)-1-[6-(benzothiophen-3-yl)-3-(isoxazol-3-ylmethylcarbamoyl)pyridin-1-ium-2-yl]nipecotic acid ethyl ester Formula: C26H27N4O4S+ MolecularWeight: 491.58198

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CSC4=CC=CC=C43)C(=O)NCC5=NOC=C5

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C2=C(C=CC(=[NH+]2)C3=CSC4=CC=CC=C43)C(=O)NCC5=NOC=C5

InChI

InChI=1S/C26H26N4O4S/c1-2-33-26(32)17-6-5-12-30(15-17)24-20(25(31)27-14-18-11-13-34-29-18)9-10-22(28-24)21-16-35-23-8-4-3-7-19(21)23/h3-4,7-11,13,16-17H,2,5-6,12,14-15H2,1H3,(H,27,31)/p+1/t17-/m0/s1