(3S)-N-(3-pyrazol-1-ylphenyl)-1-(thian-4-yl)piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-N-(3-pyrazol-1-ylphenyl)-1-(thian-4-yl)piperidin-1-ium-3-carboxamide Openeye Name: (3S)-N-(3-pyrazol-1-ylphenyl)-1-tetrahydrothiopyran-4-yl-piperidin-1-ium-3-carboxamide CAS Name: (3S)-N-[3-(1-pyrazolyl)phenyl]-1-(4-thianyl)-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-N-(3-pyrazol-1-ylphenyl)-1-(thian-4-yl)piperidin-1-ium-3-carboxamide Traditional Name: (3S)-N-(3-pyrazol-1-ylphenyl)-1-tetrahydrothiopyran-4-yl-piperidin-1-ium-3-carboxamide Formula: C20H27N4OS+ MolecularWeight: 371.51958

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)C2CCSCC2)C(=O)NC3=CC=CC(=C3)N4C=CC=N4

Isomeric SMILES

C1C[C@@H](C[NH+](C1)C2CCSCC2)C(=O)NC3=CC=CC(=C3)N4C=CC=N4

InChI

InChI=1S/C20H26N4OS/c25-20(16-4-2-10-23(15-16)18-7-12-26-13-8-18)22-17-5-1-6-19(14-17)24-11-3-9-21-24/h1,3,5-6,9,11,14,16,18H,2,4,7-8,10,12-13,15H2,(H,22,25)/p+1/t16-/m0/s1