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

C25H18N4O5 — CID 17312879

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

5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide (PubChem CID 17312879) has the molecular formula C25H18N4O5 and a molecular weight of 454.44 g/mol. Its IUPAC name is 5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
• PubChem CID: 17312879
• Molecular Formula: C25H18N4O5
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.13
• IUPAC Name: 5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
• SMILES: Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5ncccc5o4)c3C)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H18N4O5/c1-14-8-9-17(19(13-14)29(31)32)20-10-11-22(33-20)24(30)27-18-6-3-5-16(15(18)2)25-28-23-21(34-25)7-4-12-26-23/h3-13H,1-2H3,(H,27,30)
• InChIKey: TYIXAKCZFBZDLO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 124.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide (CID 17312879) is 5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide.

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

The canonical SMILES for 5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5ncccc5o4)c3C)o2)c([N+](=O)[O-])c1.

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

The InChIKey is TYIXAKCZFBZDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O5/c1-14-8-9-17(19(13-14)29(31)32)20-10-11-22(33-20)24(30)27-18-6-3-5-16(15(18)2)25-28-23-21(34-25)7-4-12-26-23/h3-13H,1-2H3,(H,27,30).

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

5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-methyl-2-nitrophenyl)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 17312879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).