2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C25H24FN3O3S — CID 5012842

About 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5012842) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 5012842
• Molecular Formula: C25H24FN3O3S
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: Cc1ccc(CN2C(=O)CN(CC(=O)NCc3cccs3)C(=O)C2c2ccccc2F)cc1
• InChI: InChI=1S/C25H24FN3O3S/c1-17-8-10-18(11-9-17)14-29-23(31)16-28(15-22(30)27-13-19-5-4-12-33-19)25(32)24(29)20-6-2-3-7-21(20)26/h2-12,24H,13-16H2,1H3,(H,27,30)
• InChIKey: HHGJJYNMYITPSB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 5012842) is 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is Cc1ccc(CN2C(=O)CN(CC(=O)NCc3cccs3)C(=O)C2c2ccccc2F)cc1.

What is the InChIKey of 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is HHGJJYNMYITPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-17-8-10-18(11-9-17)14-29-23(31)16-28(15-22(30)27-13-19-5-4-12-33-19)25(32)24(29)20-6-2-3-7-21(20)26/h2-12,24H,13-16H2,1H3,(H,27,30).

What are the key properties of 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?

2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 465.55 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-2,5-dioxopiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5012842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).