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

C24H16N4O5 — CID 1123581

IUPACN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C24H16N4O5/c1-14-17(24-27-22-20(33-24)6-3-13-25-22)4-2-5-18(14)26-23(29)21-12-11-19(32-21)15-7-9-16(10-8-15)28(30)31/h2-13H,1H3,(H,26,29)
InChIKeyVLMYJXORCHISPF-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.62
Rot. Bonds5

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

N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide (PubChem CID 1123581) has the molecular formula C24H16N4O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide
PubChem CID1123581
Molecular FormulaC24H16N4O5
Molecular Weight440.42 g/mol
Exact Mass440.11
IUPAC NameN-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide
SMILESCc1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C24H16N4O5/c1-14-17(24-27-22-20(33-24)6-3-13-25-22)4-2-5-18(14)26-23(29)21-12-11-19(32-21)15-7-9-16(10-8-15)28(30)31/h2-13H,1H3,(H,26,29)
InChIKeyVLMYJXORCHISPF-UHFFFAOYSA-N
XLogP5.62
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide?
The IUPAC name of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide (CID 1123581) is N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide is Cc1c(NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cccc1-c1nc2ncccc2o1.
What is the InChIKey of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide?
The InChIKey is VLMYJXORCHISPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O5/c1-14-17(24-27-22-20(33-24)6-3-13-25-22)4-2-5-18(14)26-23(29)21-12-11-19(32-21)15-7-9-16(10-8-15)28(30)31/h2-13H,1H3,(H,26,29).
What are the key properties of N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide?
N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-5-(4-nitrophenyl)furan-2-carboxamide has a molecular weight of 440.42 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-(4-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1123581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).