2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H27BrFN3O2S — CID 4057137

About 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4057137) has the molecular formula C25H27BrFN3O2S and a molecular weight of 532.48 g/mol. Its IUPAC name is 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4057137
• Molecular Formula: C25H27BrFN3O2S
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.10
• IUPAC Name: 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C25H27BrFN3O2S/c1-3-13-29(25(32)28-22-7-5-4-6-21(22)26)17-24(31)30(16-23-18(2)12-14-33-23)15-19-8-10-20(27)11-9-19/h4-12,14H,3,13,15-17H2,1-2H3,(H,28,32)
• InChIKey: LZPPURRCAHUNFR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 4057137) is 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1ccccc1Br.

What is the InChIKey of 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is LZPPURRCAHUNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFN3O2S/c1-3-13-29(25(32)28-22-7-5-4-6-21(22)26)17-24(31)30(16-23-18(2)12-14-33-23)15-19-8-10-20(27)11-9-19/h4-12,14H,3,13,15-17H2,1-2H3,(H,28,32).

What are the key properties of 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 532.48 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4057137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).