2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide

C20H13ClIN3O2 — CID 17336639

About 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide

2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide (PubChem CID 17336639) has the molecular formula C20H13ClIN3O2 and a molecular weight of 489.70 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
• PubChem CID: 17336639
• Molecular Formula: C20H13ClIN3O2
• Molecular Weight: 489.70 g/mol
• Exact Mass: 488.97
• IUPAC Name: 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1cc(I)ccc1Cl
• InChI: InChI=1S/C20H13ClIN3O2/c21-16-8-7-14(22)10-15(16)19(26)24-11-12-3-5-13(6-4-12)20-25-18-17(27-20)2-1-9-23-18/h1-10H,11H2,(H,24,26)
• InChIKey: IAIXRCASZYNOLT-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide?

The IUPAC name of 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide (CID 17336639) is 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide.

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

The canonical SMILES for 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide is O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1cc(I)ccc1Cl.

What is the InChIKey of 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide?

The InChIKey is IAIXRCASZYNOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClIN3O2/c21-16-8-7-14(22)10-15(16)19(26)24-11-12-3-5-13(6-4-12)20-25-18-17(27-20)2-1-9-23-18/h1-10H,11H2,(H,24,26).

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

2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide has a molecular weight of 489.70 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-iodo-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 17336639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).