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

C22H18ClN3O3 — CID 1372494

IUPACN-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1C
InChIInChI=1S/C22H18ClN3O3/c1-13-5-7-16(10-14(13)2)28-12-20(27)25-15-6-8-18(23)17(11-15)22-26-21-19(29-22)4-3-9-24-21/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyYPFPUPOXTAWOPF-UHFFFAOYSA-N
MW407.86 g/mol
LogP5.18
Rot. Bonds5

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

N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 1372494) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID1372494
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC NameN-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1C
InChIInChI=1S/C22H18ClN3O3/c1-13-5-7-16(10-14(13)2)28-12-20(27)25-15-6-8-18(23)17(11-15)22-26-21-19(29-22)4-3-9-24-21/h3-11H,12H2,1-2H3,(H,25,27)
InChIKeyYPFPUPOXTAWOPF-UHFFFAOYSA-N
XLogP5.18
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide (CID 1372494) is N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1C.
What is the InChIKey of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is YPFPUPOXTAWOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-13-5-7-16(10-14(13)2)28-12-20(27)25-15-6-8-18(23)17(11-15)22-26-21-19(29-22)4-3-9-24-21/h3-11H,12H2,1-2H3,(H,25,27).
What are the key properties of N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 407.86 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 1372494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).