2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide

C22H18N4O5 — CID 1007487

IUPAC2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O5/c1-13-9-14(2)20(17(10-13)26(28)29)30-12-19(27)24-16-6-3-5-15(11-16)22-25-21-18(31-22)7-4-8-23-21/h3-11H,12H2,1-2H3,(H,24,27)
InChIKeySPCPMPRSUIQOCM-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.43
Rot. Bonds6

About 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide

2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide (PubChem CID 1007487) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
PubChem CID1007487
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
SMILESCc1cc(C)c(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O5/c1-13-9-14(2)20(17(10-13)26(28)29)30-12-19(27)24-16-6-3-5-15(11-16)22-25-21-18(31-22)7-4-8-23-21/h3-11H,12H2,1-2H3,(H,24,27)
InChIKeySPCPMPRSUIQOCM-UHFFFAOYSA-N
XLogP4.43
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.43
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-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-(4-phenylphenoxy)acetamide
CID 155518441
2-(4-bromophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
CID 1370196
4-methoxy-3-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1332228
4-nitro-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 4599218
N-(4-acetamidophenyl)-2-(2,4-dimethyl-6-nitrophenoxy)acetamide
CID 23989229
N-[[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 3480130
4-methyl-3-nitro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1324396
2-(2,4-dimethylphenoxy)-N-[2-methoxy-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
CID 18524792
2-chloro-4-methyl-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 7106139
N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-2-nitrobenzamide
CID 1257559
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 39380313
N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 3302134

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
The IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide (CID 1007487) is 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide is Cc1cc(C)c(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
The InChIKey is SPCPMPRSUIQOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-13-9-14(2)20(17(10-13)26(28)29)30-12-19(27)24-16-6-3-5-15(11-16)22-25-21-18(31-22)7-4-8-23-21/h3-11H,12H2,1-2H3,(H,24,27).
What are the key properties of 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide?
2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide has a molecular weight of 418.41 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-6-nitrophenoxy)-N-[3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide is sourced from PubChem (CID 1007487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).