N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C29H35N3O3S — CID 3507681

About N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3507681) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3507681
• Molecular Formula: C29H35N3O3S
• Molecular Weight: 505.68 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: CCc1ccccc1NC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1
• InChI: InChI=1S/C29H35N3O3S/c1-3-24-12-7-8-14-26(24)30-29(34)32(19-25-13-9-16-35-25)21-28(33)31(18-23-10-5-4-6-11-23)20-27-22(2)15-17-36-27/h4-8,10-12,14-15,17,25H,3,9,13,16,18-21H2,1-2H3,(H,30,34)
• InChIKey: CJAXLYXTLAQOND-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.68
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3507681) is N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCc1ccccc1NC(=O)N(CC(=O)N(Cc1ccccc1)Cc1sccc1C)CC1CCCO1.

What is the InChIKey of N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is CJAXLYXTLAQOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-3-24-12-7-8-14-26(24)30-29(34)32(19-25-13-9-16-35-25)21-28(33)31(18-23-10-5-4-6-11-23)20-27-22(2)15-17-36-27/h4-8,10-12,14-15,17,25H,3,9,13,16,18-21H2,1-2H3,(H,30,34).

What are the key properties of N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 505.68 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2-ethylphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3507681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).