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

C26H30ClN3O2S — CID 4301120

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

N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 4301120) has the molecular formula C26H30ClN3O2S and a molecular weight of 484.07 g/mol. Its IUPAC name is N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 4301120
• Molecular Formula: C26H30ClN3O2S
• Molecular Weight: 484.07 g/mol
• Exact Mass: 483.17
• IUPAC Name: N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C26H30ClN3O2S/c1-3-4-15-29(26(32)28-23-12-8-11-22(27)16-23)19-25(31)30(17-21-9-6-5-7-10-21)18-24-14-13-20(2)33-24/h5-14,16H,3-4,15,17-19H2,1-2H3,(H,28,32)
• InChIKey: ZHPSQZFYGWTNRV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.07
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 4301120) is N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is ZHPSQZFYGWTNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2S/c1-3-4-15-29(26(32)28-23-12-8-11-22(27)16-23)19-25(31)30(17-21-9-6-5-7-10-21)18-24-14-13-20(2)33-24/h5-14,16H,3-4,15,17-19H2,1-2H3,(H,28,32).

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

N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 484.07 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 4301120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).