2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole

C21H21FN6S — CID 118479637

IUPAC2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1cc(C2CCCN(Cc3cnc(-c4ccc(F)cc4)s3)C2)n2ncnc2n1
InChIInChI=1S/C21H21FN6S/c1-14-9-19(28-21(26-14)24-13-25-28)16-3-2-8-27(11-16)12-18-10-23-20(29-18)15-4-6-17(22)7-5-15/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3
InChIKeyUHLTYMZSHVJCPS-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.07
Rot. Bonds4

About 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole

2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 118479637) has the molecular formula C21H21FN6S and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID118479637
Molecular FormulaC21H21FN6S
Molecular Weight408.51 g/mol
Exact Mass408.15
IUPAC Name2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole
SMILESCc1cc(C2CCCN(Cc3cnc(-c4ccc(F)cc4)s3)C2)n2ncnc2n1
InChIInChI=1S/C21H21FN6S/c1-14-9-19(28-21(26-14)24-13-25-28)16-3-2-8-27(11-16)12-18-10-23-20(29-18)15-4-6-17(22)7-5-15/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3
InChIKeyUHLTYMZSHVJCPS-UHFFFAOYSA-N
XLogP4.07
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole (CID 118479637) is 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole is Cc1cc(C2CCCN(Cc3cnc(-c4ccc(F)cc4)s3)C2)n2ncnc2n1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is UHLTYMZSHVJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6S/c1-14-9-19(28-21(26-14)24-13-25-28)16-3-2-8-27(11-16)12-18-10-23-20(29-18)15-4-6-17(22)7-5-15/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole?
2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 408.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 118479637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).