2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole
C84H81Cl2F4N31O4S4 — CID 157423578
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole
SMILESCCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.Clc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.FC(F)(F)c1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.Fc1cc(-n2ccnn2)ccc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1
InChIInChI=1S/C22H24N8OS.C21H19ClFN7OS.C21H19F3N8OS.C20H19ClN8OS/c1-2-16-11-24-22(25-12-16)29-8-5-17(6-9-29)21-27-18(15-32-21)14-31-19-3-4-20(23-13-19)30-10-7-26-28-30;22-15-10-24-21(25-11-15)29-6-3-14(4-7-29)20-27-16(13-32-20)12-31-19-2-1-17(9-18(19)23)30-8-5-26-28-30;22-21(23,24)15-9-26-20(27-10-15)31-6-3-14(4-7-31)19-29-16(13-34-19)12-33-17-1-2-18(25-11-17)32-8-5-28-30-32;21-15-9-23-20(24-10-15)28-6-3-14(4-7-28)19-26-16(13-31-19)12-30-17-1-2-18(22-11-17)29-8-5-25-27-29/h3-4,7,10-13,15,17H,2,5-6,8-9,14H2,1H3;1-2,5,8-11,13-14H,3-4,6-7,12H2;1-2,5,8-11,13-14H,3-4,6-7,12H2;1-2,5,8-11,13-14H,3-4,6-7,12H2
InChIKeyBPRULEOBOSSHCR-UHFFFAOYSA-N
MW1863.95 g/mol
LogP15.12
Rot. Bonds25
About 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole (PubChem CID 157423578) has the molecular formula C84H81Cl2F4N31O4S4 and a molecular weight of 1863.95 g/mol. Its IUPAC name is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole.
Molecular Properties
| Compound Name | 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole |
|---|---|
| PubChem CID | 157423578 |
| Molecular Formula | C84H81Cl2F4N31O4S4 |
| Molecular Weight | 1863.95 g/mol |
| Exact Mass | 1861.53 |
| IUPAC Name | 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole |
| SMILES | CCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.Clc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.FC(F)(F)c1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.Fc1cc(-n2ccnn2)ccc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1 |
| InChI | InChI=1S/C22H24N8OS.C21H19ClFN7OS.C21H19F3N8OS.C20H19ClN8OS/c1-2-16-11-24-22(25-12-16)29-8-5-17(6-9-29)21-27-18(15-32-21)14-31-19-3-4-20(23-13-19)30-10-7-26-28-30;22-15-10-24-21(25-11-15)29-6-3-14(4-7-29)20-27-16(13-32-20)12-31-19-2-1-17(9-18(19)23)30-8-5-26-28-30;22-21(23,24)15-9-26-20(27-10-15)31-6-3-14(4-7-31)19-29-16(13-34-19)12-33-17-1-2-18(25-11-17)32-8-5-28-30-32;21-15-9-23-20(24-10-15)28-6-3-14(4-7-28)19-26-16(13-31-19)12-30-17-1-2-18(22-11-17)29-8-5-25-27-29/h3-4,7,10-13,15,17H,2,5-6,8-9,14H2,1H3;1-2,5,8-11,13-14H,3-4,6-7,12H2;1-2,5,8-11,13-14H,3-4,6-7,12H2;1-2,5,8-11,13-14H,3-4,6-7,12H2 |
| InChIKey | BPRULEOBOSSHCR-UHFFFAOYSA-N |
| XLogP | 15.12 |
| TPSA | 366.07 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1863.95 |
| LogP ≤ 5 | 15.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole (CID 157423578) is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.Clc1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.FC(F)(F)c1cnc(N2CCC(c3nc(COc4ccc(-n5ccnn5)nc4)cs3)CC2)nc1.Fc1cc(-n2ccnn2)ccc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1.
What is the InChIKey of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
The InChIKey is BPRULEOBOSSHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS.C21H19ClFN7OS.C21H19F3N8OS.C20H19ClN8OS/c1-2-16-11-24-22(25-12-16)29-8-5-17(6-9-29)21-27-18(15-32-21)14-31-19-3-4-20(23-13-19)30-10-7-26-28-30;22-15-10-24-21(25-11-15)29-6-3-14(4-7-29)20-27-16(13-32-20)12-31-19-2-1-17(9-18(19)23)30-8-5-26-28-30;22-21(23,24)15-9-26-20(27-10-15)31-6-3-14(4-7-31)19-29-16(13-34-19)12-33-17-1-2-18(25-11-17)32-8-5-28-30-32;21-15-9-23-20(24-10-15)28-6-3-14(4-7-28)19-26-16(13-31-19)12-30-17-1-2-18(22-11-17)29-8-5-25-27-29/h3-4,7,10-13,15,17H,2,5-6,8-9,14H2,1H3;1-2,5,8-11,13-14H,3-4,6-7,12H2;1-2,5,8-11,13-14H,3-4,6-7,12H2;1-2,5,8-11,13-14H,3-4,6-7,12H2.
What are the key properties of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole?
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole has a molecular weight of 1863.95 g/mol, XLogP of 15.12, 25 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole;4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-1,3-thiazole is sourced from PubChem (CID 157423578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157423578 — identifiers, structure, computed properties (public domain)
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