N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C27H30N4O2S — CID 3659655

About N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3659655) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3659655
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)Nc2cccc(C#N)c2)s1
• InChI: InChI=1S/C27H30N4O2S/c1-20(2)16-31(27(33)29-24-11-7-10-23(14-24)15-28)19-26(32)30(17-22-8-5-4-6-9-22)18-25-13-12-21(3)34-25/h4-14,20H,16-19H2,1-3H3,(H,29,33)
• InChIKey: DDOHNXUOQWPCLW-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3659655) is N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)Nc2cccc(C#N)c2)s1.

What is the InChIKey of N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is DDOHNXUOQWPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-20(2)16-31(27(33)29-24-11-7-10-23(14-24)15-28)19-26(32)30(17-22-8-5-4-6-9-22)18-25-13-12-21(3)34-25/h4-14,20H,16-19H2,1-3H3,(H,29,33).

What are the key properties of N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 474.63 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3659655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).