4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate

C93H74F5N11O3S5 — CID 159316812

About 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate

4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate (PubChem CID 159316812) has the molecular formula C93H74F5N11O3S5 and a molecular weight of 1649.01 g/mol. Its IUPAC name is 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate
• PubChem CID: 159316812
• Molecular Formula: C93H74F5N11O3S5
• Molecular Weight: 1649.01 g/mol
• Exact Mass: 1647.45
• IUPAC Name: 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate
• SMILES: CCc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1.COc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F.Cc1ccc(F)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(N3C4CCC45CCC35)[nH+]c2)cs1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C19H16N2S.C18H13FN2OS.C18H13FN2S.C18H17N3S.C18H14N2S.C2HF3O2/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;1-12-21-14(11-23-12)8-6-13-7-9-16(20-10-13)15-4-3-5-17(22-2)18(15)19;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;1-12-20-14(11-22-12)4-2-13-3-5-17(19-10-13)21-15-6-8-18(15)9-7-16(18)21;1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17;3-2(4,5)1(6)7/h4-7,9,11-13H,3H2,1-2H3;3-5,7,9-11H,1-2H3;3,5,7-11H,1-2H3;3,5,10-11,15-16H,6-9H2,1H3;3-5,7,9-12H,1-2H3;(H,6,7)
• InChIKey: CSOJJAJJCCCRLR-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 182.75 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.01
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	0
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-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate?

The IUPAC name of 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate (CID 159316812) is 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate.

What is the SMILES notation for 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate?

The canonical SMILES for 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate is CCc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1.COc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1F.Cc1ccc(F)c(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1.Cc1nc(C#Cc2ccc(N3C4CCC45CCC35)[nH+]c2)cs1.O=C([O-])C(F)(F)F.

What is the InChIKey of 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate?

The InChIKey is CSOJJAJJCCCRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S.C18H13FN2OS.C18H13FN2S.C18H17N3S.C18H14N2S.C2HF3O2/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;1-12-21-14(11-23-12)8-6-13-7-9-16(20-10-13)15-4-3-5-17(22-2)18(15)19;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;1-12-20-14(11-22-12)4-2-13-3-5-17(19-10-13)21-15-6-8-18(15)9-7-16(18)21;1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17;3-2(4,5)1(6)7/h4-7,9,11-13H,3H2,1-2H3;3-5,7,9-11H,1-2H3;3,5,7-11H,1-2H3;3,5,10-11,15-16H,6-9H2,1H3;3-5,7,9-12H,1-2H3;(H,6,7).

What are the key properties of 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate?

4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate has a molecular weight of 1649.01 g/mol, XLogP of 19.21, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-(5-azatricyclo[4.2.0.01,4]octan-5-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-3-methoxyphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-fluoro-5-methylphenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 159316812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).