N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide

C25H27N7O2S — CID 55967328

About N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide

N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide (PubChem CID 55967328) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide.

Molecular Properties

• Compound Name: N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
• PubChem CID: 55967328
• Molecular Formula: C25H27N7O2S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
• SMILES: Cc1cc(N2CCN(C(=O)c3cccc(NC(=O)CCCc4cccs4)c3)CC2)n2ncnc2n1
• InChI: InChI=1S/C25H27N7O2S/c1-18-15-23(32-25(28-18)26-17-27-32)30-10-12-31(13-11-30)24(34)19-5-2-6-20(16-19)29-22(33)9-3-7-21-8-4-14-35-21/h2,4-6,8,14-17H,3,7,9-13H2,1H3,(H,29,33)
• InChIKey: YTZHEERONBKLQJ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?

The IUPAC name of N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide (CID 55967328) is N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide.

What is the SMILES notation for N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?

The canonical SMILES for N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide is Cc1cc(N2CCN(C(=O)c3cccc(NC(=O)CCCc4cccs4)c3)CC2)n2ncnc2n1.

What is the InChIKey of N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?

The InChIKey is YTZHEERONBKLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-18-15-23(32-25(28-18)26-17-27-32)30-10-12-31(13-11-30)24(34)19-5-2-6-20(16-19)29-22(33)9-3-7-21-8-4-14-35-21/h2,4-6,8,14-17H,3,7,9-13H2,1H3,(H,29,33).

What are the key properties of N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide?

N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide has a molecular weight of 489.61 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 55967328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).