2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C25H25ClFN3O2S — CID 4527840

About 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4527840) has the molecular formula C25H25ClFN3O2S and a molecular weight of 486.01 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4527840
• Molecular Formula: C25H25ClFN3O2S
• Molecular Weight: 486.01 g/mol
• Exact Mass: 485.13
• IUPAC Name: 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C25H25ClFN3O2S/c1-3-13-29(25(32)28-22-6-4-5-20(26)14-22)17-24(31)30(16-23-12-7-18(2)33-23)15-19-8-10-21(27)11-9-19/h3-12,14H,1,13,15-17H2,2H3,(H,28,32)
• InChIKey: RVCDOPGYCGUIOH-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.01
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4527840) is 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is RVCDOPGYCGUIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2S/c1-3-13-29(25(32)28-22-6-4-5-20(26)14-22)17-24(31)30(16-23-12-7-18(2)33-23)15-19-8-10-21(27)11-9-19/h3-12,14H,1,13,15-17H2,2H3,(H,28,32).

What are the key properties of 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 486.01 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4527840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).