N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide

C25H23N3O3S — CID 3393386

About N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide (PubChem CID 3393386) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide
• PubChem CID: 3393386
• Molecular Formula: C25H23N3O3S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.15
• IUPAC Name: N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide
• SMILES: Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1
• InChI: InChI=1S/C25H23N3O3S/c1-15-4-9-20(10-5-15)30-14-23(29)28-25(32)26-19-8-11-22-21(13-19)27-24(31-22)18-7-6-16(2)17(3)12-18/h4-13H,14H2,1-3H3,(H2,26,28,29,32)
• InChIKey: YIYLTQYOPZXXBY-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide?

The IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide (CID 3393386) is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide.

What is the SMILES notation for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide?

The canonical SMILES for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1.

What is the InChIKey of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide?

The InChIKey is YIYLTQYOPZXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-15-4-9-20(10-5-15)30-14-23(29)28-25(32)26-19-8-11-22-21(13-19)27-24(31-22)18-7-6-16(2)17(3)12-18/h4-13H,14H2,1-3H3,(H2,26,28,29,32).

What are the key properties of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide?

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 445.54 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 3393386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).