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

C25H22N4O4 — CID 17148154

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

N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide (PubChem CID 17148154) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
• PubChem CID: 17148154
• Molecular Formula: C25H22N4O4
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.16
• IUPAC Name: N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide
• SMILES: Cc1c(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cccc1-c1nc2ncccc2o1
• InChI: InChI=1S/C25H22N4O4/c1-16-19(23-28-22-21(33-23)8-5-15-26-22)6-4-7-20(16)27-24(30)25(13-2-3-14-25)17-9-11-18(12-10-17)29(31)32/h4-12,15H,2-3,13-14H2,1H3,(H,27,30)
• InChIKey: MFRPROZPXWJPTB-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 111.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.56
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-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide?

The IUPAC name of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide (CID 17148154) is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide.

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

The canonical SMILES for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide is Cc1c(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)cccc1-c1nc2ncccc2o1.

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

The InChIKey is MFRPROZPXWJPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-16-19(23-28-22-21(33-23)8-5-15-26-22)6-4-7-20(16)27-24(30)25(13-2-3-14-25)17-9-11-18(12-10-17)29(31)32/h4-12,15H,2-3,13-14H2,1H3,(H,27,30).

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

N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-(4-nitrophenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 17148154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).