N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide

C26H23Cl2N3O3S — CID 4632539

About N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 4632539) has the molecular formula C26H23Cl2N3O3S and a molecular weight of 528.46 g/mol. Its IUPAC name is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 4632539
• Molecular Formula: C26H23Cl2N3O3S
• Molecular Weight: 528.46 g/mol
• Exact Mass: 527.08
• IUPAC Name: N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
• SMILES: CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(Cl)cc4Cl)cc3)nc2c1
• InChI: InChI=1S/C26H23Cl2N3O3S/c1-3-15(2)17-6-10-23-21(12-17)30-25(34-23)16-4-8-19(9-5-16)29-26(35)31-24(32)14-33-22-11-7-18(27)13-20(22)28/h4-13,15H,3,14H2,1-2H3,(H2,29,31,32,35)
• InChIKey: GEQNBNBGCAXHKZ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	7.21
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-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide?

The IUPAC name of N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide (CID 4632539) is N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide.

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

The canonical SMILES for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is CCC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)COc4ccc(Cl)cc4Cl)cc3)nc2c1.

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

The InChIKey is GEQNBNBGCAXHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3S/c1-3-15(2)17-6-10-23-21(12-17)30-25(34-23)16-4-8-19(9-5-16)29-26(35)31-24(32)14-33-22-11-7-18(27)13-20(22)28/h4-13,15H,3,14H2,1-2H3,(H2,29,31,32,35).

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

N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 528.46 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 4632539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).