N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

C20H20BrN3O3 — CID 55804444

IUPACN-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)Nc3cc(Br)ccc3C)n2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-3-26-16-8-5-14(6-9-16)20-23-19(27-24-20)11-10-18(25)22-17-12-15(21)7-4-13(17)2/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)
InChIKeyKJCYDCBSHRHITA-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.78
Rot. Bonds7

About N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 55804444) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID55804444
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC NameN-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)Nc3cc(Br)ccc3C)n2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-3-26-16-8-5-14(6-9-16)20-23-19(27-24-20)11-10-18(25)22-17-12-15(21)7-4-13(17)2/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)
InChIKeyKJCYDCBSHRHITA-UHFFFAOYSA-N
XLogP4.78
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,5-dimethylphenyl)propanamide
CID 100759355
N-(3-bromo-5-chloro-2-ethoxyphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30840828
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(2,4-dimethylphenyl)propanamide
CID 100759349
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methyl-4-morpholin-4-ylphenyl)propanamide
CID 55615431
N-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55570161
N-[2-(4-ethoxyphenoxy)phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 18198211
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 30828774
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylbutan-2-yl)propanamide
CID 37133491
N-[2-(tert-butylamino)-2-oxoethyl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 39638742
N-(2,5-dimethylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 31063914
N-(5-chloro-2-methylphenyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 26692915
3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylbenzamide
CID 55705925

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 55804444) is N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is CCOc1ccc(-c2noc(CCC(=O)Nc3cc(Br)ccc3C)n2)cc1.
What is the InChIKey of N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is KJCYDCBSHRHITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-3-26-16-8-5-14(6-9-16)20-23-19(27-24-20)11-10-18(25)22-17-12-15(21)7-4-13(17)2/h4-9,12H,3,10-11H2,1-2H3,(H,22,25).
What are the key properties of N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 430.30 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 55804444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).