N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide

C22H25FN6O2S — CID 32512779

About N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide

N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide (PubChem CID 32512779) has the molecular formula C22H25FN6O2S and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide
• PubChem CID: 32512779
• Molecular Formula: C22H25FN6O2S
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.17
• IUPAC Name: N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide
• SMILES: CSc1nc2nc(C)c(CC(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)c(C)n2n1
• InChI: InChI=1S/C22H25FN6O2S/c1-13-18(14(2)29-21(24-13)26-22(27-29)32-3)12-19(30)28-10-8-17(9-11-28)25-20(31)15-4-6-16(23)7-5-15/h4-7,17H,8-12H2,1-3H3,(H,25,31)
• InChIKey: QSPMMFLGXOXKGK-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide?

The IUPAC name of N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide (CID 32512779) is N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide?

The canonical SMILES for N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide is CSc1nc2nc(C)c(CC(=O)N3CCC(NC(=O)c4ccc(F)cc4)CC3)c(C)n2n1.

What is the InChIKey of N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide?

The InChIKey is QSPMMFLGXOXKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2S/c1-13-18(14(2)29-21(24-13)26-22(27-29)32-3)12-19(30)28-10-8-17(9-11-28)25-20(31)15-4-6-16(23)7-5-15/h4-7,17H,8-12H2,1-3H3,(H,25,31).

What are the key properties of N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide?

N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide has a molecular weight of 456.55 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]piperidin-4-yl]-4-fluorobenzamide is sourced from PubChem (CID 32512779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).