5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide

C24H16BrN3O4 — CID 135648661

About 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide

5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide (PubChem CID 135648661) has the molecular formula C24H16BrN3O4 and a molecular weight of 490.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
• PubChem CID: 135648661
• Molecular Formula: C24H16BrN3O4
• Molecular Weight: 490.31 g/mol
• Exact Mass: 489.03
• IUPAC Name: 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc(-c2nc3ncccc3o2)c1O
• InChI: InChI=1S/C24H16BrN3O4/c1-13-11-16(12-17(21(13)29)24-28-22-19(32-24)3-2-10-26-22)27-23(30)20-9-8-18(31-20)14-4-6-15(25)7-5-14/h2-12,29H,1H3,(H,27,30)
• InChIKey: PHRHXXKHMHBXAO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.31
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide?

The IUPAC name of 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide (CID 135648661) is 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide is Cc1cc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc(-c2nc3ncccc3o2)c1O.

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

The InChIKey is PHRHXXKHMHBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O4/c1-13-11-16(12-17(21(13)29)24-28-22-19(32-24)3-2-10-26-22)27-23(30)20-9-8-18(31-20)14-4-6-15(25)7-5-14/h2-12,29H,1H3,(H,27,30).

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

5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 490.31 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)-N-[4-hydroxy-3-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 135648661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).