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

C21H22N6S — CID 118472545

IUPAC2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole
SMILESCc1cc(C2CCCN(Cc3ccc(-c4nccs4)cc3)C2)n2ncnc2n1
InChIInChI=1S/C21H22N6S/c1-15-11-19(27-21(25-15)23-14-24-27)18-3-2-9-26(13-18)12-16-4-6-17(7-5-16)20-22-8-10-28-20/h4-8,10-11,14,18H,2-3,9,12-13H2,1H3
InChIKeyBOTDDILKZMSXHS-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.94
Rot. Bonds4

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

2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole (PubChem CID 118472545) has the molecular formula C21H22N6S and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole
PubChem CID118472545
Molecular FormulaC21H22N6S
Molecular Weight390.52 g/mol
Exact Mass390.16
IUPAC Name2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole
SMILESCc1cc(C2CCCN(Cc3ccc(-c4nccs4)cc3)C2)n2ncnc2n1
InChIInChI=1S/C21H22N6S/c1-15-11-19(27-21(25-15)23-14-24-27)18-3-2-9-26(13-18)12-16-4-6-17(7-5-16)20-22-8-10-28-20/h4-8,10-11,14,18H,2-3,9,12-13H2,1H3
InChIKeyBOTDDILKZMSXHS-UHFFFAOYSA-N
XLogP3.94
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole (CID 118472545) is 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole is Cc1cc(C2CCCN(Cc3ccc(-c4nccs4)cc3)C2)n2ncnc2n1.
What is the InChIKey of 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole?
The InChIKey is BOTDDILKZMSXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6S/c1-15-11-19(27-21(25-15)23-14-24-27)18-3-2-9-26(13-18)12-16-4-6-17(7-5-16)20-22-8-10-28-20/h4-8,10-11,14,18H,2-3,9,12-13H2,1H3.
What are the key properties of 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole?
2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole has a molecular weight of 390.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methyl]phenyl]-1,3-thiazole is sourced from PubChem (CID 118472545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).