2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole

C20H18ClFN8OS — CID 134368557

IUPAC2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
SMILESFc1cc(-n2ccnn2)ncc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1
InChIInChI=1S/C20H18ClFN8OS/c21-14-8-24-20(25-9-14)29-4-1-13(2-5-29)19-27-15(12-32-19)11-31-17-10-23-18(7-16(17)22)30-6-3-26-28-30/h3,6-10,12-13H,1-2,4-5,11H2
InChIKeyQEMKHQXFDRRBLA-UHFFFAOYSA-N
MW472.94 g/mol
LogP3.66
Rot. Bonds6

About 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole

2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole (PubChem CID 134368557) has the molecular formula C20H18ClFN8OS and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
PubChem CID134368557
Molecular FormulaC20H18ClFN8OS
Molecular Weight472.94 g/mol
Exact Mass472.10
IUPAC Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
SMILESFc1cc(-n2ccnn2)ncc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1
InChIInChI=1S/C20H18ClFN8OS/c21-14-8-24-20(25-9-14)29-4-1-13(2-5-29)19-27-15(12-32-19)11-31-17-10-23-18(7-16(17)22)30-6-3-26-28-30/h3,6-10,12-13H,1-2,4-5,11H2
InChIKeyQEMKHQXFDRRBLA-UHFFFAOYSA-N
XLogP3.66
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
The IUPAC name of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole (CID 134368557) is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole.
What is the SMILES notation for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
The canonical SMILES for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole is Fc1cc(-n2ccnn2)ncc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1.
What is the InChIKey of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
The InChIKey is QEMKHQXFDRRBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN8OS/c21-14-8-24-20(25-9-14)29-4-1-13(2-5-29)19-27-15(12-32-19)11-31-17-10-23-18(7-16(17)22)30-6-3-26-28-30/h3,6-10,12-13H,1-2,4-5,11H2.
What are the key properties of 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole?
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole has a molecular weight of 472.94 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-fluoro-6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole is sourced from PubChem (CID 134368557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).