N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C27H30N4O2S — CID 5075383

About N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5075383) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 5075383
• Molecular Formula: C27H30N4O2S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.21
• IUPAC Name: N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(C#N)cc1
• InChI: InChI=1S/C27H30N4O2S/c1-4-21(3)31(27(33)29-24-12-10-22(16-28)11-13-24)19-26(32)30(17-23-8-6-5-7-9-23)18-25-20(2)14-15-34-25/h5-15,21H,4,17-19H2,1-3H3,(H,29,33)
• InChIKey: XFAPZQGGTKYALB-UHFFFAOYSA-N
• XLogP: 5.79
• 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	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 5075383) is N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)C(=O)Nc1ccc(C#N)cc1.

What is the InChIKey of N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is XFAPZQGGTKYALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c1-4-21(3)31(27(33)29-24-12-10-22(16-28)11-13-24)19-26(32)30(17-23-8-6-5-7-9-23)18-25-20(2)14-15-34-25/h5-15,21H,4,17-19H2,1-3H3,(H,29,33).

What are the key properties of N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 474.63 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butan-2-yl-[(4-cyanophenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).