4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride

C91H81ClF4N12O3S5 — CID 162164471

About 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride

4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride (PubChem CID 162164471) has the molecular formula C91H81ClF4N12O3S5 and a molecular weight of 1662.51 g/mol. Its IUPAC name is 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride.

Molecular Properties

• Compound Name: 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride
• PubChem CID: 162164471
• Molecular Formula: C91H81ClF4N12O3S5
• Molecular Weight: 1662.51 g/mol
• Exact Mass: 1660.48
• IUPAC Name: 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride
• SMILES: CCc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1.Cc1ccc(F)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-c3cccc(CO)c3)nc2)cs1.Cc1nc(C#Cc2ccc(N3C4CCC3CC4)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCCCCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.[Cl-]
• InChI: InChI=1S/C19H16N2S.C18H13FN2S.C18H14N2OS.C17H17N3S.C17H19N3S.C2HF3O2.ClH/c1-3-16-6-4-5-7-18(16)19-11-9-15(12-20-19)8-10-17-13-22-14(2)21-17;1-12-3-7-17(19)16(9-12)18-8-5-14(10-20-18)4-6-15-11-22-13(2)21-15;1-13-20-17(12-22-13)7-5-14-6-8-18(19-10-14)16-4-2-3-15(9-16)11-21;1-12-19-14(11-21-12)4-2-13-3-9-17(18-10-13)20-15-5-6-16(20)8-7-15;1-14-19-16(13-21-14)8-6-15-7-9-17(18-12-15)20-10-4-2-3-5-11-20;3-2(4,5)1(6)7;/h4-7,9,11-13H,3H2,1-2H3;3,5,7-11H,1-2H3;2-4,6,8-10,12,21H,11H2,1H3;3,9-11,15-16H,5-8H2,1H3;7,9,12-13H,2-5,10-11H2,1H3;(H,6,7);1H
• InChIKey: JWQBMEBYYDSRRG-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 198.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1662.51
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride?

The IUPAC name of 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride (CID 162164471) is 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride.

What is the SMILES notation for 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride?

The canonical SMILES for 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride is CCc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1.Cc1ccc(F)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(-c3cccc(CO)c3)nc2)cs1.Cc1nc(C#Cc2ccc(N3C4CCC3CC4)[nH+]c2)cs1.Cc1nc(C#Cc2ccc(N3CCCCCC3)[nH+]c2)cs1.O=C([O-])C(F)(F)F.[Cl-].

What is the InChIKey of 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride?

The InChIKey is JWQBMEBYYDSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S.C18H13FN2S.C18H14N2OS.C17H17N3S.C17H19N3S.C2HF3O2.ClH/c1-3-16-6-4-5-7-18(16)19-11-9-15(12-20-19)8-10-17-13-22-14(2)21-17;1-12-3-7-17(19)16(9-12)18-8-5-14(10-20-18)4-6-15-11-22-13(2)21-15;1-13-20-17(12-22-13)7-5-14-6-8-18(19-10-14)16-4-2-3-15(9-16)11-21;1-12-19-14(11-21-12)4-2-13-3-9-17(18-10-13)20-15-5-6-16(20)8-7-15;1-14-19-16(13-21-14)8-6-15-7-9-17(18-12-15)20-10-4-2-3-5-11-20;3-2(4,5)1(6)7;/h4-7,9,11-13H,3H2,1-2H3;3,5,7-11H,1-2H3;2-4,6,8-10,12,21H,11H2,1H3;3,9-11,15-16H,5-8H2,1H3;7,9,12-13H,2-5,10-11H2,1H3;(H,6,7);1H.

What are the key properties of 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride?

4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride has a molecular weight of 1662.51 g/mol, XLogP of 14.39, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(7-azabicyclo[2.2.1]heptan-7-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(azepan-1-yl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;[3-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-2-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetate;chloride is sourced from PubChem (CID 162164471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).