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

C20H14IN3O2 — CID 1102670

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

3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (PubChem CID 1102670) has the molecular formula C20H14IN3O2 and a molecular weight of 455.26 g/mol. Its IUPAC name is 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
• PubChem CID: 1102670
• Molecular Formula: C20H14IN3O2
• Molecular Weight: 455.26 g/mol
• Exact Mass: 455.01
• IUPAC Name: 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2cccc(I)c2)cccc1-c1nc2ncccc2o1
• InChI: InChI=1S/C20H14IN3O2/c1-12-15(20-24-18-17(26-20)9-4-10-22-18)7-3-8-16(12)23-19(25)13-5-2-6-14(21)11-13/h2-11H,1H3,(H,23,25)
• InChIKey: KSGCAOFQZYSXPF-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.26
LogP ≤ 5	5.06
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 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?

The IUPAC name of 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (CID 1102670) is 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.

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

The canonical SMILES for 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is Cc1c(NC(=O)c2cccc(I)c2)cccc1-c1nc2ncccc2o1.

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

The InChIKey is KSGCAOFQZYSXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14IN3O2/c1-12-15(20-24-18-17(26-20)9-4-10-22-18)7-3-8-16(12)23-19(25)13-5-2-6-14(21)11-13/h2-11H,1H3,(H,23,25).

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

3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide has a molecular weight of 455.26 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 1102670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).