N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide

C26H25N3O4S — CID 1048152

About N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide

N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 1048152) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
• PubChem CID: 1048152
• Molecular Formula: C26H25N3O4S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.16
• IUPAC Name: N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
• SMILES: COc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1
• InChI: InChI=1S/C26H25N3O4S/c1-15-11-17(3)24-22(12-15)27-25(33-24)18-6-5-16(2)21(13-18)28-26(34)29-23(30)14-32-20-9-7-19(31-4)8-10-20/h5-13H,14H2,1-4H3,(H2,28,29,30,34)
• InChIKey: BIMXXLXZAFJEDC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 85.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?

The IUPAC name of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide (CID 1048152) is N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide.

What is the SMILES notation for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?

The canonical SMILES for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1.

What is the InChIKey of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?

The InChIKey is BIMXXLXZAFJEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-15-11-17(3)24-22(12-15)27-25(33-24)18-6-5-16(2)21(13-18)28-26(34)29-23(30)14-32-20-9-7-19(31-4)8-10-20/h5-13H,14H2,1-4H3,(H2,28,29,30,34).

What are the key properties of N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?

N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 475.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 1048152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).