3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

C21H22N6O — CID 42653271

About 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one

3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 42653271) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 42653271
• Molecular Formula: C21H22N6O
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.19
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
• SMILES: O=C(CCc1nc2ccccc2[nH]1)N1CCCC(c2nnc3ccccn23)C1
• InChI: InChI=1S/C21H22N6O/c28-20(11-10-18-22-16-7-1-2-8-17(16)23-18)26-12-5-6-15(14-26)21-25-24-19-9-3-4-13-27(19)21/h1-4,7-9,13,15H,5-6,10-12,14H2,(H,22,23)
• InChIKey: CUCKOBFNQCJSEH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one (CID 42653271) is 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2[nH]1)N1CCCC(c2nnc3ccccn23)C1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?

The InChIKey is CUCKOBFNQCJSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c28-20(11-10-18-22-16-7-1-2-8-17(16)23-18)26-12-5-6-15(14-26)21-25-24-19-9-3-4-13-27(19)21/h1-4,7-9,13,15H,5-6,10-12,14H2,(H,22,23).

What are the key properties of 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one?

3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 374.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 42653271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).