N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide

C32H29N3O3S — CID 17316469

About N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide

N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 17316469) has the molecular formula C32H29N3O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
• PubChem CID: 17316469
• Molecular Formula: C32H29N3O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
• SMILES: COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H29N3O3S/c1-20(2)23-14-17-28-26(18-23)33-31(38-28)24-15-16-27(37-3)25(19-24)34-32(39)35-30(36)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-20,29H,1-3H3,(H2,34,35,36,39)
• InChIKey: JDJYXJHZVPKOFZ-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	7.27
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-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

The IUPAC name of N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide (CID 17316469) is N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide.

What is the SMILES notation for N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

The canonical SMILES for N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide is COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

The InChIKey is JDJYXJHZVPKOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3S/c1-20(2)23-14-17-28-26(18-23)33-31(38-28)24-15-16-27(37-3)25(19-24)34-32(39)35-30(36)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-20,29H,1-3H3,(H2,34,35,36,39).

What are the key properties of N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 535.67 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-methoxy-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 17316469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).