tert-butyl 4-[[2-(4-aminocarbonyl-1,3-thiazolidin-3-yl)-2-oxidanylidene-ethyl]amino]-1-(3-cyanopyridin-2-yl)piperidin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[[2-(4-aminocarbonyl-1,3-thiazolidin-3-yl)-2-oxidanylidene-ethyl]amino]-1-(3-cyanopyridin-2-yl)piperidin-1-ium-1-carboxylate Openeye Name: tert-butyl 4-[[2-(4-carbamoylthiazolidin-3-yl)-2-oxo-ethyl]amino]-1-(3-cyano-2-pyridyl)piperidin-1-ium-1-carboxylate CAS Name: 4-[[2-(4-carbamoyl-3-thiazolidinyl)-2-oxoethyl]amino]-1-(3-cyano-2-pyridinyl)-1-piperidin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[2-(4-carbamoyl-1,3-thiazolidin-3-yl)-2-oxoethyl]amino]-1-(3-cyanopyridin-2-yl)piperidin-1-ium-1-carboxylate Traditional Name: 4-[[2-(4-carbamoylthiazolidin-3-yl)-2-keto-ethyl]amino]-1-(3-cyano-2-pyridyl)piperidin-1-ium-1-carboxylic acid tert-butyl ester Formula: C22H31N6O4S+ MolecularWeight: 475.58434

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCC(CC1)NCC(=O)N2CSCC2C(=O)N)C3=C(C=CC=N3)C#N

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCC(CC1)NCC(=O)N2CSCC2C(=O)N)C3=C(C=CC=N3)C#N

InChI

InChI=1S/C22H30N6O4S/c1-22(2,3)32-21(31)28(20-15(11-23)5-4-8-25-20)9-6-16(7-10-28)26-12-18(29)27-14-33-13-17(27)19(24)30/h4-5,8,16-17,26H,6-7,9-10,12-14H2,1-3H3,(H-,24,30)/p+1