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

C27H26ClN3O3S — CID 4636700

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

N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide (PubChem CID 4636700) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide
• PubChem CID: 4636700
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide
• SMILES: CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(Cl)c(C)c4)c3)nc2c1
• InChI: InChI=1S/C27H26ClN3O3S/c1-4-16(2)18-8-11-24-23(14-18)30-26(34-24)19-6-5-7-20(13-19)29-27(35)31-25(32)15-33-21-9-10-22(28)17(3)12-21/h5-14,16H,4,15H2,1-3H3,(H2,29,31,32,35)
• InChIKey: JDFDSNYCTMAXSD-UHFFFAOYSA-N
• XLogP: 6.86
• 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	508.04
LogP ≤ 5	6.86
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-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide?

The IUPAC name of N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide (CID 4636700) is N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide.

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

The canonical SMILES for N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide is CCC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)COc4ccc(Cl)c(C)c4)c3)nc2c1.

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

The InChIKey is JDFDSNYCTMAXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-4-16(2)18-8-11-24-23(14-18)30-26(34-24)19-6-5-7-20(13-19)29-27(35)31-25(32)15-33-21-9-10-22(28)17(3)12-21/h5-14,16H,4,15H2,1-3H3,(H2,29,31,32,35).

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

N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide has a molecular weight of 508.04 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(4-chloro-3-methylphenoxy)acetamide is sourced from PubChem (CID 4636700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).