2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone

C21H25N7OS — CID 122336053

About 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone

2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122336053) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
• PubChem CID: 122336053
• Molecular Formula: C21H25N7OS
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.18
• IUPAC Name: 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
• SMILES: CC1CCN(c2ccc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)nn2)CC1
• InChI: InChI=1S/C21H25N7OS/c1-15-6-8-26(9-7-15)19-4-5-20(23-22-19)27-10-12-28(13-11-27)21(29)16-2-3-17-18(14-16)25-30-24-17/h2-5,14-15H,6-13H2,1H3
• InChIKey: UXNCUVBVWVPTQZ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 78.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?

The IUPAC name of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone (CID 122336053) is 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone.

What is the SMILES notation for 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?

The canonical SMILES for 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone is CC1CCN(c2ccc(N3CCN(C(=O)c4ccc5nsnc5c4)CC3)nn2)CC1.

What is the InChIKey of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?

The InChIKey is UXNCUVBVWVPTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-15-6-8-26(9-7-15)19-4-5-20(23-22-19)27-10-12-28(13-11-27)21(29)16-2-3-17-18(14-16)25-30-24-17/h2-5,14-15H,6-13H2,1H3.

What are the key properties of 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone?

2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 423.55 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,1,3-benzothiadiazol-5-yl-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122336053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).