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

C21H16BrN3O3 — CID 983787

IUPAC2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
SMILESCc1c(NC(=O)COc2ccc(Br)cc2)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C21H16BrN3O3/c1-13-16(21-25-20-18(28-21)6-3-11-23-20)4-2-5-17(13)24-19(26)12-27-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,24,26)
InChIKeyCDOHGXATPXGOPQ-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.98
Rot. Bonds5

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

2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide (PubChem CID 983787) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
PubChem CID983787
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
SMILESCc1c(NC(=O)COc2ccc(Br)cc2)cccc1-c1nc2ncccc2o1
InChIInChI=1S/C21H16BrN3O3/c1-13-16(21-25-20-18(28-21)6-3-11-23-20)4-2-5-17(13)24-19(26)12-27-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,24,26)
InChIKeyCDOHGXATPXGOPQ-UHFFFAOYSA-N
XLogP4.98
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide (CID 983787) is 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide is Cc1c(NC(=O)COc2ccc(Br)cc2)cccc1-c1nc2ncccc2o1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
The InChIKey is CDOHGXATPXGOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-13-16(21-25-20-18(28-21)6-3-11-23-20)4-2-5-17(13)24-19(26)12-27-15-9-7-14(22)8-10-15/h2-11H,12H2,1H3,(H,24,26).
What are the key properties of 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide has a molecular weight of 438.28 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide is sourced from PubChem (CID 983787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).