3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one

C19H24N6O — CID 124940441

About 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 124940441) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 124940441
• Molecular Formula: C19H24N6O
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.20
• IUPAC Name: 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• SMILES: Cc1cn(C)c([C@H]2CCCN(C(=O)CCn3nnc4ccccc43)C2)n1
• InChI: InChI=1S/C19H24N6O/c1-14-12-23(2)19(20-14)15-6-5-10-24(13-15)18(26)9-11-25-17-8-4-3-7-16(17)21-22-25/h3-4,7-8,12,15H,5-6,9-11,13H2,1-2H3/t15-/m0/s1
• InChIKey: AGKYBMBBWVEMLE-HNNXBMFYSA-N
• XLogP: 2.27
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one (CID 124940441) is 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one is Cc1cn(C)c([C@H]2CCCN(C(=O)CCn3nnc4ccccc43)C2)n1.

What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one?

The InChIKey is AGKYBMBBWVEMLE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-14-12-23(2)19(20-14)15-6-5-10-24(13-15)18(26)9-11-25-17-8-4-3-7-16(17)21-22-25/h3-4,7-8,12,15H,5-6,9-11,13H2,1-2H3/t15-/m0/s1.

What are the key properties of 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one?

3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzotriazol-1-yl)-1-[(3S)-3-(1,4-dimethylimidazol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 124940441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).