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

C21H21FN6S — CID 118479682

IUPAC2-(3-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(-c4cccc(F)c4)s3)C2)n2ncnc2n1
InChIInChI=1S/C21H21FN6S/c1-14-8-19(28-21(26-14)24-13-25-28)16-5-3-7-27(11-16)12-18-10-23-20(29-18)15-4-2-6-17(22)9-15/h2,4,6,8-10,13,16H,3,5,7,11-12H2,1H3
InChIKeyMNUGBMBSLFKOSI-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.07
Rot. Bonds4

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

2-(3-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 118479682) has the molecular formula C21H21FN6S and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(3-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-(3-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole
PubChem CID118479682
Molecular FormulaC21H21FN6S
Molecular Weight408.51 g/mol
Exact Mass408.15
IUPAC Name2-(3-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(-c4cccc(F)c4)s3)C2)n2ncnc2n1
InChIInChI=1S/C21H21FN6S/c1-14-8-19(28-21(26-14)24-13-25-28)16-5-3-7-27(11-16)12-18-10-23-20(29-18)15-4-2-6-17(22)9-15/h2,4,6,8-10,13,16H,3,5,7,11-12H2,1H3
InChIKeyMNUGBMBSLFKOSI-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-(3-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-(3-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole (CID 118479682) is 2-(3-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-(3-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-(3-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(-c4cccc(F)c4)s3)C2)n2ncnc2n1.
What is the InChIKey of 2-(3-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 MNUGBMBSLFKOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6S/c1-14-8-19(28-21(26-14)24-13-25-28)16-5-3-7-27(11-16)12-18-10-23-20(29-18)15-4-2-6-17(22)9-15/h2,4,6,8-10,13,16H,3,5,7,11-12H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]-1,3-thiazole?
2-(3-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-(3-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 118479682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).