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

C21H16BrN3O4 — CID 6497006

IUPAC3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2OC)cc1Br
InChIInChI=1S/C21H16BrN3O4/c1-27-16-7-5-12(10-14(16)22)20(26)24-15-11-13(6-8-17(15)28-2)21-25-19-18(29-21)4-3-9-23-19/h3-11H,1-2H3,(H,24,26)
InChIKeyUQPQCLLQMDPYRI-UHFFFAOYSA-N
MW454.28 g/mol
LogP4.92
Rot. Bonds5

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

3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (PubChem CID 6497006) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
PubChem CID6497006
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2OC)cc1Br
InChIInChI=1S/C21H16BrN3O4/c1-27-16-7-5-12(10-14(16)22)20(26)24-15-11-13(6-8-17(15)28-2)21-25-19-18(29-21)4-3-9-23-19/h3-11H,1-2H3,(H,24,26)
InChIKeyUQPQCLLQMDPYRI-UHFFFAOYSA-N
XLogP4.92
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-ethoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 17162544
3-chloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxybenzamide
CID 3415669
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]propanamide
CID 6496968
3-chloro-4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 17358119
3-bromo-4-methoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17336385
5-bromo-2-methoxy-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1333230
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 2980391
4-hydroxy-3-methoxy-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]benzamide
CID 71217839
4-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-nitrobenzamide
CID 3777798
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-phenoxyacetamide
CID 6496988
3,4-dichloro-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1337028
N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-phenylprop-2-enamide
CID 71965790

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide (CID 6497006) is 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is COc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2OC)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
The InChIKey is UQPQCLLQMDPYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c1-27-16-7-5-12(10-14(16)22)20(26)24-15-11-13(6-8-17(15)28-2)21-25-19-18(29-21)4-3-9-23-19/h3-11H,1-2H3,(H,24,26).
What are the key properties of 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide?
3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide has a molecular weight of 454.28 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide is sourced from PubChem (CID 6497006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).