tert-butyl 4-[2-(2-azanylethanoyl)-4-cyano-5H-1,3-thiazol-4-yl]-1-(3-cyanopyridin-2-yl)piperidin-1-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[2-(2-azanylethanoyl)-4-cyano-5H-1,3-thiazol-4-yl]-1-(3-cyanopyridin-2-yl)piperidin-1-ium-1-carboxylate Openeye Name: tert-butyl 4-[2-(2-aminoacetyl)-4-cyano-5H-thiazol-4-yl]-1-(3-cyano-2-pyridyl)piperidin-1-ium-1-carboxylate CAS Name: 4-[2-(2-amino-1-oxoethyl)-4-cyano-5H-thiazol-4-yl]-1-(3-cyano-2-pyridinyl)-1-piperidin-1-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[2-(2-aminoacetyl)-4-cyano-5H-1,3-thiazol-4-yl]-1-(3-cyanopyridin-2-yl)piperidin-1-ium-1-carboxylate Traditional Name: 4-(4-cyano-2-glycyl-2-thiazolin-4-yl)-1-(3-cyano-2-pyridyl)piperidin-1-ium-1-carboxylic acid tert-butyl ester Formula: C22H27N6O3S+ MolecularWeight: 455.55318

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)[N+]1(CCC(CC1)C2(CSC(=N2)C(=O)CN)C#N)C3=C(C=CC=N3)C#N

Isomeric SMILES

CC(C)(C)OC(=O)[N+]1(CCC(CC1)C2(CSC(=N2)C(=O)CN)C#N)C3=C(C=CC=N3)C#N

InChI

InChI=1S/C22H27N6O3S/c1-21(2,3)31-20(30)28(18-15(11-23)5-4-8-26-18)9-6-16(7-10-28)22(13-25)14-32-19(27-22)17(29)12-24/h4-5,8,16H,6-7,9-10,12,14,24H2,1-3H3/q+1