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

C20H13ClN4O4 — CID 3302134

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

N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide (PubChem CID 3302134) has the molecular formula C20H13ClN4O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
• PubChem CID: 3302134
• Molecular Formula: C20H13ClN4O4
• Molecular Weight: 408.80 g/mol
• Exact Mass: 408.06
• IUPAC Name: N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
• SMILES: Cc1cc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H13ClN4O4/c1-11-9-12(5-7-16(11)25(27)28)19(26)23-15-10-13(4-6-14(15)21)20-24-18-17(29-20)3-2-8-22-18/h2-10H,1H3,(H,23,26)
• InChIKey: GQVKTJVFFLCRIW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.80
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide (CID 3302134) is N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide.

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

The canonical SMILES for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)ccc1[N+](=O)[O-].

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

The InChIKey is GQVKTJVFFLCRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O4/c1-11-9-12(5-7-16(11)25(27)28)19(26)23-15-10-13(4-6-14(15)21)20-24-18-17(29-20)3-2-8-22-18/h2-10H,1H3,(H,23,26).

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

N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide has a molecular weight of 408.80 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 3302134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).