2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H30FN3O2S — CID 3644457

About 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3644457) has the molecular formula C26H30FN3O2S and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3644457
• Molecular Formula: C26H30FN3O2S
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.20
• IUPAC Name: 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H30FN3O2S/c1-3-14-29(26(32)28-16-21-7-5-4-6-8-21)19-25(31)30(18-24-20(2)13-15-33-24)17-22-9-11-23(27)12-10-22/h4-13,15H,3,14,16-19H2,1-2H3,(H,28,32)
• InChIKey: RXXFTUBMVUJBED-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3644457) is 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)NCc1ccccc1.

What is the InChIKey of 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is RXXFTUBMVUJBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2S/c1-3-14-29(26(32)28-16-21-7-5-4-6-8-21)19-25(31)30(18-24-20(2)13-15-33-24)17-22-9-11-23(27)12-10-22/h4-13,15H,3,14,16-19H2,1-2H3,(H,28,32).

What are the key properties of 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 467.61 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3644457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).