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

C28H35N3O3S — CID 3456038

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

N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3456038) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3456038
• Molecular Formula: C28H35N3O3S
• Molecular Weight: 493.67 g/mol
• Exact Mass: 493.24
• IUPAC Name: N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C28H35N3O3S/c1-4-6-18-30(28(33)29-25-14-10-11-15-26(25)34-5-2)21-27(32)31(19-23-12-8-7-9-13-23)20-24-17-16-22(3)35-24/h7-17H,4-6,18-21H2,1-3H3,(H,29,33)
• InChIKey: QHZPJQNWCXXYNP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.67
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 3456038) is N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)Nc1ccccc1OCC.

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

The InChIKey is QHZPJQNWCXXYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-4-6-18-30(28(33)29-25-14-10-11-15-26(25)34-5-2)21-27(32)31(19-23-12-8-7-9-13-23)20-24-17-16-22(3)35-24/h7-17H,4-6,18-21H2,1-3H3,(H,29,33).

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

N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 493.67 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[butyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3456038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).