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

C26H29N3O2S — CID 46114415

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

N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 46114415) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 46114415
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C2CC2)cc1
• InChI: InChI=1S/C26H29N3O2S/c1-19-8-10-22(11-9-19)27-26(31)29(23-12-13-23)18-25(30)28(16-21-6-4-3-5-7-21)17-24-20(2)14-15-32-24/h3-11,14-15,23H,12-13,16-18H2,1-2H3,(H,27,31)
• InChIKey: YCNIQPONRJYBMT-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 46114415) is N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2sccc2C)C2CC2)cc1.

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

The InChIKey is YCNIQPONRJYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-19-8-10-22(11-9-19)27-26(31)29(23-12-13-23)18-25(30)28(16-21-6-4-3-5-7-21)17-24-20(2)14-15-32-24/h3-11,14-15,23H,12-13,16-18H2,1-2H3,(H,27,31).

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

N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 447.60 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 46114415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).