N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C26H26N4O2S — CID 3893513

About N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3893513) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3893513
• Molecular Formula: C26H26N4O2S
• Molecular Weight: 458.59 g/mol
• Exact Mass: 458.18
• IUPAC Name: N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C26H26N4O2S/c1-3-15-29(26(32)28-23-12-10-21(16-27)11-13-23)19-25(31)30(17-22-7-5-4-6-8-22)18-24-14-9-20(2)33-24/h3-14H,1,15,17-19H2,2H3,(H,28,32)
• InChIKey: CCKNZLJPRLMNHJ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3893513) is N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is C=CCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1ccc(C#N)cc1.

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

The InChIKey is CCKNZLJPRLMNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-15-29(26(32)28-23-12-10-21(16-27)11-13-23)19-25(31)30(17-22-7-5-4-6-8-22)18-24-14-9-20(2)33-24/h3-14H,1,15,17-19H2,2H3,(H,28,32).

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

N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-cyanophenyl)carbamoyl-prop-2-enylamino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3893513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).