4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride
C98H84Cl3FN18O3S6 — CID 159734676
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride
SMILESCCOc1ccccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1[nH+]c(C#Cc2cncc(Oc3cccnc3)c2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(-n4cccn4)c3)nc2)cs1.Cc1nc(C#Cc2ccc(N3CCC(F)CC3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.Cc1nc(C#Cc2cncc(Cl)c2)cs1.[Cl-].[Cl-]
InChIInChI=1S/C20H14N4S.C19H16N2OS.C16H16FN3S.C16H18N4OS.C16H11N3OS.C11H7ClN2S.2ClH/c1-15-23-18(14-25-15)8-6-16-7-9-20(21-13-16)17-4-2-5-19(12-17)24-11-3-10-22-24;1-3-22-19-7-5-4-6-17(19)18-11-9-15(12-20-18)8-10-16-13-23-14(2)21-16;1-12-19-15(11-21-12)4-2-13-3-5-16(18-10-13)20-8-6-14(17)7-9-20;1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21;1-12-19-14(11-21-12)5-4-13-7-16(10-18-8-13)20-15-3-2-6-17-9-15;1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9;;/h2-5,7,9-14H,1H3;4-7,9,11-13H,3H2,1-2H3;3,5,10-11,14H,6-9H2,1H3;7-8,11,14,21H,2-3,6,9-10H2,1H3;2-3,6-11H,1H3;4-7H,1H3;2*1H
InChIKeySYBJXWPDYLLPBN-UHFFFAOYSA-N
MW1879.63 g/mol
LogP12.63
Rot. Bonds10
About 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride
4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride (PubChem CID 159734676) has the molecular formula C98H84Cl3FN18O3S6 and a molecular weight of 1879.63 g/mol. Its IUPAC name is 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride.
Molecular Properties
| Compound Name | 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride |
|---|---|
| PubChem CID | 159734676 |
| Molecular Formula | C98H84Cl3FN18O3S6 |
| Molecular Weight | 1879.63 g/mol |
| Exact Mass | 1876.43 |
| IUPAC Name | 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride |
| SMILES | CCOc1ccccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1[nH+]c(C#Cc2cncc(Oc3cccnc3)c2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(-n4cccn4)c3)nc2)cs1.Cc1nc(C#Cc2ccc(N3CCC(F)CC3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.Cc1nc(C#Cc2cncc(Cl)c2)cs1.[Cl-].[Cl-] |
| InChI | InChI=1S/C20H14N4S.C19H16N2OS.C16H16FN3S.C16H18N4OS.C16H11N3OS.C11H7ClN2S.2ClH/c1-15-23-18(14-25-15)8-6-16-7-9-20(21-13-16)17-4-2-5-19(12-17)24-11-3-10-22-24;1-3-22-19-7-5-4-6-17(19)18-11-9-15(12-20-18)8-10-16-13-23-14(2)21-16;1-12-19-15(11-21-12)4-2-13-3-5-16(18-10-13)20-8-6-14(17)7-9-20;1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21;1-12-19-14(11-21-12)5-4-13-7-16(10-18-8-13)20-15-3-2-6-17-9-15;1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9;;/h2-5,7,9-14H,1H3;4-7,9,11-13H,3H2,1-2H3;3,5,10-11,14H,6-9H2,1H3;7-8,11,14,21H,2-3,6,9-10H2,1H3;2-3,6-11H,1H3;4-7H,1H3;2*1H |
| InChIKey | SYBJXWPDYLLPBN-UHFFFAOYSA-N |
| XLogP | 12.63 |
| TPSA | 245.95 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1879.63 |
| LogP ≤ 5 | 12.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride?
The IUPAC name of 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride (CID 159734676) is 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride.
What is the SMILES notation for 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride?
The canonical SMILES for 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride is CCOc1ccccc1-c1ccc(C#Cc2csc(C)n2)c[nH+]1.Cc1[nH+]c(C#Cc2cncc(Oc3cccnc3)c2)cs1.Cc1nc(C#Cc2ccc(-c3cccc(-n4cccn4)c3)nc2)cs1.Cc1nc(C#Cc2ccc(N3CCC(F)CC3)nc2)cs1.Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.Cc1nc(C#Cc2cncc(Cl)c2)cs1.[Cl-].[Cl-].
What is the InChIKey of 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride?
The InChIKey is SYBJXWPDYLLPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4S.C19H16N2OS.C16H16FN3S.C16H18N4OS.C16H11N3OS.C11H7ClN2S.2ClH/c1-15-23-18(14-25-15)8-6-16-7-9-20(21-13-16)17-4-2-5-19(12-17)24-11-3-10-22-24;1-3-22-19-7-5-4-6-17(19)18-11-9-15(12-20-18)8-10-16-13-23-14(2)21-16;1-12-19-15(11-21-12)4-2-13-3-5-16(18-10-13)20-8-6-14(17)7-9-20;1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21;1-12-19-14(11-21-12)5-4-13-7-16(10-18-8-13)20-15-3-2-6-17-9-15;1-8-14-11(7-15-8)3-2-9-4-10(12)6-13-5-9;;/h2-5,7,9-14H,1H3;4-7,9,11-13H,3H2,1-2H3;3,5,10-11,14H,6-9H2,1H3;7-8,11,14,21H,2-3,6,9-10H2,1H3;2-3,6-11H,1H3;4-7H,1H3;2*1H.
What are the key properties of 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride?
4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride has a molecular weight of 1879.63 g/mol, XLogP of 12.63, 10 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-chloro-3-pyridinyl)ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(2-ethoxyphenyl)pyridin-1-ium-3-yl]ethynyl]-2-methyl-1,3-thiazole;4-[2-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole;2-methyl-4-[2-[6-(3-pyrazol-1-ylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole;2-methyl-4-[2-(5-pyridin-3-yloxy-3-pyridinyl)ethynyl]-1,3-thiazol-3-ium;[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol;dichloride is sourced from PubChem (CID 159734676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159734676 — identifiers, structure, computed properties (public domain)
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