2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H32FN3O2S — CID 5107563

About 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5107563) has the molecular formula C25H32FN3O2S and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5107563
• Molecular Formula: C25H32FN3O2S
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.22
• IUPAC Name: 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C25H32FN3O2S/c1-3-14-28(25(31)27-22-7-5-4-6-8-22)18-24(30)29(17-23-19(2)13-15-32-23)16-20-9-11-21(26)12-10-20/h3,9-13,15,22H,1,4-8,14,16-18H2,2H3,(H,27,31)
• InChIKey: DILKNPIURPVQKN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.25
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-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5107563) is 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)NC1CCCCC1.

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

The InChIKey is DILKNPIURPVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2S/c1-3-14-28(25(31)27-22-7-5-4-6-8-22)18-24(30)29(17-23-19(2)13-15-32-23)16-20-9-11-21(26)12-10-20/h3,9-13,15,22H,1,4-8,14,16-18H2,2H3,(H,27,31).

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

2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 457.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexylcarbamoyl(prop-2-enyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5107563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).