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

C21H16N4O5 — CID 3777798

IUPAC4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O5/c1-12-10-14(21-24-19-18(30-21)4-3-9-22-19)5-7-15(12)23-20(26)13-6-8-17(29-2)16(11-13)25(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyGOQQWRWPNBFRPA-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.37
Rot. Bonds5

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

4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide (PubChem CID 3777798) has the molecular formula C21H16N4O5 and a molecular weight of 404.38 g/mol. Its IUPAC name is 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
PubChem CID3777798
Molecular FormulaC21H16N4O5
Molecular Weight404.38 g/mol
Exact Mass404.11
IUPAC Name4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N4O5/c1-12-10-14(21-24-19-18(30-21)4-3-9-22-19)5-7-15(12)23-20(26)13-6-8-17(29-2)16(11-13)25(27)28/h3-11H,1-2H3,(H,23,26)
InChIKeyGOQQWRWPNBFRPA-UHFFFAOYSA-N
XLogP4.37
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.37
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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Related Compounds

N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 2980391
4-methoxy-3-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1332228
3-chloro-4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 17358119
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-nitrobenzamide
CID 1257559
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-methoxy-3-nitrobenzamide
CID 3321295
4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3302134
N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-nitrobenzamide
CID 1363778
4-ethoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 2997105
3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 6497006
N-[[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 22779835
3-chloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxybenzamide
CID 3415669

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide (CID 3777798) is 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide?
The InChIKey is GOQQWRWPNBFRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5/c1-12-10-14(21-24-19-18(30-21)4-3-9-22-19)5-7-15(12)23-20(26)13-6-8-17(29-2)16(11-13)25(27)28/h3-11H,1-2H3,(H,23,26).
What are the key properties of 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide?
4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide has a molecular weight of 404.38 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3777798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).