2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide

C32H33N3O4S — CID 144523780

About 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide (PubChem CID 144523780) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide
• PubChem CID: 144523780
• Molecular Formula: C32H33N3O4S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.22
• IUPAC Name: 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide
• SMILES: CSNc1ccc(C(NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c2ccc(C)cc2C)cc1
• InChI: InChI=1S/C32H33N3O4S/c1-18-6-12-26(19(2)14-18)31(23-8-10-25(11-9-23)35-40-5)33-29(36)16-22-7-13-27-24(15-22)17-28(38-27)32(37)30-20(3)34-39-21(30)4/h6-15,17,31-32,35,37H,16H2,1-5H3,(H,33,36)
• InChIKey: JUHHPDPLMFVPSA-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide?

The IUPAC name of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide (CID 144523780) is 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide?

The canonical SMILES for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide is CSNc1ccc(C(NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c2ccc(C)cc2C)cc1.

What is the InChIKey of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide?

The InChIKey is JUHHPDPLMFVPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-18-6-12-26(19(2)14-18)31(23-8-10-25(11-9-23)35-40-5)33-29(36)16-22-7-13-27-24(15-22)17-28(38-27)32(37)30-20(3)34-39-21(30)4/h6-15,17,31-32,35,37H,16H2,1-5H3,(H,33,36).

What are the key properties of 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide?

2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide has a molecular weight of 555.70 g/mol, XLogP of 6.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)-hydroxymethyl]-1-benzofuran-5-yl]-N-[(2,4-dimethylphenyl)-[4-(methylsulfanylamino)phenyl]methyl]acetamide is sourced from PubChem (CID 144523780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).