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

C27H33N3O4S — CID 3438236

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

N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3438236) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3438236
• Molecular Formula: C27H33N3O4S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.22
• IUPAC Name: N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCOc1ccc(NC(=O)N(CCOC)CC(=O)N(Cc2ccccc2)Cc2sccc2C)cc1
• InChI: InChI=1S/C27H33N3O4S/c1-4-34-24-12-10-23(11-13-24)28-27(32)29(15-16-33-3)20-26(31)30(18-22-8-6-5-7-9-22)19-25-21(2)14-17-35-25/h5-14,17H,4,15-16,18-20H2,1-3H3,(H,28,32)
• InChIKey: NEWZYJRBHBSQFE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3438236) is N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCOc1ccc(NC(=O)N(CCOC)CC(=O)N(Cc2ccccc2)Cc2sccc2C)cc1.

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

The InChIKey is NEWZYJRBHBSQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-4-34-24-12-10-23(11-13-24)28-27(32)29(15-16-33-3)20-26(31)30(18-22-8-6-5-7-9-22)19-25-21(2)14-17-35-25/h5-14,17H,4,15-16,18-20H2,1-3H3,(H,28,32).

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

N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 495.65 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3438236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).