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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[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
SMILESCCc1ccccc1-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
InChIInChI=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)
InChIKeyCSOJJAJJCCCRLR-UHFFFAOYSA-N
MW1649.01 g/mol
LogP19.21
Rot. Bonds7
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 Donors | |
| 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).
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Sources
- PubChem CID 159316812 — identifiers, structure, computed properties (public domain)
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