(2S)-1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-2-carboxamide

Systemtic Name: (2S)-1-[[5-(3-methyl-3-oxidanyl-but-1-ynyl)thiophen-2-yl]methyl]-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-2-carboxamide Openeye Name: (2S)-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-2-carboxamide CAS Name: (2S)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)-2-thiophenyl]methyl]-N-[4-(1-pyrazolyl)phenyl]-2-piperidin-1-iumcarboxamide IUPAC Name: (2S)-1-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]methyl]-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-2-carboxamide Traditional Name: (2S)-1-[[5-(3-hydroxy-3-methyl-but-1-ynyl)-2-thienyl]methyl]-N-(4-pyrazol-1-ylphenyl)piperidin-1-ium-2-carboxamide Formula: C25H29N4O2S+ MolecularWeight: 449.58836

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=CC=C(S1)C[NH+]2CCCCC2C(=O)NC3=CC=C(C=C3)N4C=CC=N4)O

Isomeric SMILES

CC(C)(C#CC1=CC=C(S1)C[NH+]2CCCC[C@H]2C(=O)NC3=CC=C(C=C3)N4C=CC=N4)O

InChI

InChI=1S/C25H28N4O2S/c1-25(2,31)14-13-21-11-12-22(32-21)18-28-16-4-3-6-23(28)24(30)27-19-7-9-20(10-8-19)29-17-5-15-26-29/h5,7-12,15,17,23,31H,3-4,6,16,18H2,1-2H3,(H,27,30)/p+1/t23-/m0/s1