N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

C29H28FN5O3S — CID 46001577

About N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide

N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 46001577) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 46001577
• Molecular Formula: C29H28FN5O3S
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1cccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)c4cccs4)CC3)nn2)c1
• InChI: InChI=1S/C29H28FN5O3S/c1-38-24-5-2-4-22(18-24)25-11-12-27(32-31-25)33-13-15-34(16-14-33)28(36)20-35(29(37)26-6-3-17-39-26)19-21-7-9-23(30)10-8-21/h2-12,17-18H,13-16,19-20H2,1H3
• InChIKey: SDAIWPKUUXJETN-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 46001577) is N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is COc1cccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccc(F)cc4)C(=O)c4cccs4)CC3)nn2)c1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is SDAIWPKUUXJETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-38-24-5-2-4-22(18-24)25-11-12-27(32-31-25)33-13-15-34(16-14-33)28(36)20-35(29(37)26-6-3-17-39-26)19-21-7-9-23(30)10-8-21/h2-12,17-18H,13-16,19-20H2,1H3.

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

N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 545.64 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 46001577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).