1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C22H22N6O2 — CID 51590636

About 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 51590636) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
• PubChem CID: 51590636
• Molecular Formula: C22H22N6O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.18
• IUPAC Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
• SMILES: O=C(CCc1nc(-c2ccccn2)no1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
• InChI: InChI=1S/C22H22N6O2/c29-20(11-10-19-26-22(27-30-19)18-9-3-4-12-23-18)28-13-5-6-15(14-28)21-24-16-7-1-2-8-17(16)25-21/h1-4,7-9,12,15H,5-6,10-11,13-14H2,(H,24,25)/t15-/m0/s1
• InChIKey: CEXISNLJTUWASH-HNNXBMFYSA-N
• XLogP: 3.35
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?

The IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 51590636) is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

What is the SMILES notation for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?

The canonical SMILES for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is O=C(CCc1nc(-c2ccccn2)no1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.

What is the InChIKey of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?

The InChIKey is CEXISNLJTUWASH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-20(11-10-19-26-22(27-30-19)18-9-3-4-12-23-18)28-13-5-6-15(14-28)21-24-16-7-1-2-8-17(16)25-21/h1-4,7-9,12,15H,5-6,10-11,13-14H2,(H,24,25)/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 402.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 51590636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).