2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone

C24H22N6O3 — CID 121059948

About 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone

2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone (PubChem CID 121059948) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
• PubChem CID: 121059948
• Molecular Formula: C24H22N6O3
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.18
• IUPAC Name: 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone
• SMILES: O=C(Cn1cnc2ccccc21)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1
• InChI: InChI=1S/C24H22N6O3/c31-24(14-30-15-25-19-3-1-2-4-20(19)30)29-11-9-28(10-12-29)23-8-6-18(26-27-23)17-5-7-21-22(13-17)33-16-32-21/h1-8,13,15H,9-12,14,16H2
• InChIKey: VEHZNSPJUJVGMX-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 85.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone (CID 121059948) is 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone is O=C(Cn1cnc2ccccc21)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1.

What is the InChIKey of 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?

The InChIKey is VEHZNSPJUJVGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-24(14-30-15-25-19-3-1-2-4-20(19)30)29-11-9-28(10-12-29)23-8-6-18(26-27-23)17-5-7-21-22(13-17)33-16-32-21/h1-8,13,15H,9-12,14,16H2.

What are the key properties of 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone?

2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone has a molecular weight of 442.48 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzimidazol-1-yl)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 121059948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).