[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C20H28N6OS — CID 121053835

About [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 121053835) has the molecular formula C20H28N6OS and a molecular weight of 400.55 g/mol. Its IUPAC name is [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
• PubChem CID: 121053835
• Molecular Formula: C20H28N6OS
• Molecular Weight: 400.55 g/mol
• Exact Mass: 400.20
• IUPAC Name: [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
• SMILES: Cc1nc(C)c(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)s1
• InChI: InChI=1S/C20H28N6OS/c1-15-19(28-16(2)21-15)20(27)26-13-11-25(12-14-26)18-8-7-17(22-23-18)24-9-5-3-4-6-10-24/h7-8H,3-6,9-14H2,1-2H3
• InChIKey: SJFOVNXNPDOPNU-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 65.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.55
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 121053835) is [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

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

The canonical SMILES for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)s1.

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

The InChIKey is SJFOVNXNPDOPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6OS/c1-15-19(28-16(2)21-15)20(27)26-13-11-25(12-14-26)18-8-7-17(22-23-18)24-9-5-3-4-6-10-24/h7-8H,3-6,9-14H2,1-2H3.

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

[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 400.55 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 121053835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).