2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole

C21H19ClFN7OS — CID 129040758

IUPAC2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESFc1cc(-n2ccnn2)ccc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1
InChIInChI=1S/C21H19ClFN7OS/c22-15-10-24-21(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/h1-2,5,8-11,13-14H,3-4,6-7,12H2
InChIKeyDQUKUHCBNUIOOP-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.27
Rot. Bonds6

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-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 129040758) has the molecular formula C21H19ClFN7OS and a molecular weight of 471.95 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.

Molecular Properties

Compound Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
PubChem CID129040758
Molecular FormulaC21H19ClFN7OS
Molecular Weight471.95 g/mol
Exact Mass471.10
IUPAC Name2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
SMILESFc1cc(-n2ccnn2)ccc1OCc1csc(C2CCN(c3ncc(Cl)cn3)CC2)n1
InChIInChI=1S/C21H19ClFN7OS/c22-15-10-24-21(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/h1-2,5,8-11,13-14H,3-4,6-7,12H2
InChIKeyDQUKUHCBNUIOOP-UHFFFAOYSA-N
XLogP4.27
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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?
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 (CID 129040758) is 2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-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?
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 is 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?
The InChIKey is DQUKUHCBNUIOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7OS/c22-15-10-24-21(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/h1-2,5,8-11,13-14H,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-[[2-fluoro-4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 471.95 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 129040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).