1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide

C27H28N6O3S — CID 121071163

About 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide

1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 121071163) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 121071163
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide
• SMILES: COc1ccc(-c2ccc(N3CCCC(C(=O)NCCn4nc(-c5cccs5)ccc4=O)C3)nn2)cc1
• InChI: InChI=1S/C27H28N6O3S/c1-36-21-8-6-19(7-9-21)22-10-12-25(30-29-22)32-15-2-4-20(18-32)27(35)28-14-16-33-26(34)13-11-23(31-33)24-5-3-17-37-24/h3,5-13,17,20H,2,4,14-16,18H2,1H3,(H,28,35)
• InChIKey: SVYQJWHPRJZYHX-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide (CID 121071163) is 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide is COc1ccc(-c2ccc(N3CCCC(C(=O)NCCn4nc(-c5cccs5)ccc4=O)C3)nn2)cc1.

What is the InChIKey of 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is SVYQJWHPRJZYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-36-21-8-6-19(7-9-21)22-10-12-25(30-29-22)32-15-2-4-20(18-32)27(35)28-14-16-33-26(34)13-11-23(31-33)24-5-3-17-37-24/h3,5-13,17,20H,2,4,14-16,18H2,1H3,(H,28,35).

What are the key properties of 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide?

1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 516.63 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(6-oxo-3-thiophen-2-ylpyridazin-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 121071163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).