1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one

C15H18ClN3O2 — CID 126716140

About 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one

1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one (PubChem CID 126716140) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one
• PubChem CID: 126716140
• Molecular Formula: C15H18ClN3O2
• Molecular Weight: 307.78 g/mol
• Exact Mass: 307.11
• IUPAC Name: 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one
• SMILES: O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Cl)ccc21
• InChI: InChI=1S/C15H18ClN3O2/c16-10-3-4-14-12(6-10)18-9-19(14)8-11(20)7-13-15(21)2-1-5-17-13/h3-4,6,9,13,15,17,21H,1-2,5,7-8H2/t13-,15+/m1/s1
• InChIKey: YEXHQCQFINNPOU-HIFRSBDPSA-N
• XLogP: 1.76
• TPSA: 67.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.78
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one?

The IUPAC name of 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one (CID 126716140) is 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one.

What is the SMILES notation for 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one?

The canonical SMILES for 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one is O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cc(Cl)ccc21.

What is the InChIKey of 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one?

The InChIKey is YEXHQCQFINNPOU-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c16-10-3-4-14-12(6-10)18-9-19(14)8-11(20)7-13-15(21)2-1-5-17-13/h3-4,6,9,13,15,17,21H,1-2,5,7-8H2/t13-,15+/m1/s1.

What are the key properties of 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one?

1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one has a molecular weight of 307.78 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorobenzimidazol-1-yl)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propan-2-one is sourced from PubChem (CID 126716140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).