N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide

C27H20N4O2S — CID 1048116

About N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide

N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide (PubChem CID 1048116) has the molecular formula C27H20N4O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
• PubChem CID: 1048116
• Molecular Formula: C27H20N4O2S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.13
• IUPAC Name: N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide
• SMILES: O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H20N4O2S/c32-25(23(18-9-3-1-4-10-18)19-11-5-2-6-12-19)31-27(34)29-21-14-7-13-20(17-21)26-30-24-22(33-26)15-8-16-28-24/h1-17,23H,(H2,29,31,32,34)
• InChIKey: ZOFIRGNSSNILGJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 80.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	5.53
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-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

The IUPAC name of N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide (CID 1048116) is N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide.

What is the SMILES notation for N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

The canonical SMILES for N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide is O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

The InChIKey is ZOFIRGNSSNILGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2S/c32-25(23(18-9-3-1-4-10-18)19-11-5-2-6-12-19)31-27(34)29-21-14-7-13-20(17-21)26-30-24-22(33-26)15-8-16-28-24/h1-17,23H,(H2,29,31,32,34).

What are the key properties of N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide?

N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 464.55 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 1048116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).