N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide

C28H35N5O3S — CID 46001390

About N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (PubChem CID 46001390) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
• PubChem CID: 46001390
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
• SMILES: COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CCC(C)C)C(=O)c4cccs4)CC3)nn2)cc1
• InChI: InChI=1S/C28H35N5O3S/c1-21(2)13-16-33(28(35)25-6-4-19-37-25)20-27(34)32-15-5-14-31(17-18-32)26-12-11-24(29-30-26)22-7-9-23(36-3)10-8-22/h4,6-12,19,21H,5,13-18,20H2,1-3H3
• InChIKey: INWQRIZZOZFSDG-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

The IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide (CID 46001390) is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

The canonical SMILES for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CCC(C)C)C(=O)c4cccs4)CC3)nn2)cc1.

What is the InChIKey of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

The InChIKey is INWQRIZZOZFSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-21(2)13-16-33(28(35)25-6-4-19-37-25)20-27(34)32-15-5-14-31(17-18-32)26-12-11-24(29-30-26)22-7-9-23(36-3)10-8-22/h4,6-12,19,21H,5,13-18,20H2,1-3H3.

What are the key properties of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide?

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide has a molecular weight of 521.69 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 46001390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).