1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

C20H18BrN3O5 — CID 46543933

IUPAC1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OC(C)c1nc(-c2cccnc2)no1
InChIInChI=1S/C20H18BrN3O5/c1-12(20-23-19(24-29-20)13-4-3-9-22-11-13)28-18(26)8-6-16(25)15-10-14(21)5-7-17(15)27-2/h3-5,7,9-12H,6,8H2,1-2H3
InChIKeyMOSNBXVPEYGDLN-UHFFFAOYSA-N
MW460.28 g/mol
LogP4.17
Rot. Bonds8

About 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (PubChem CID 46543933) has the molecular formula C20H18BrN3O5 and a molecular weight of 460.28 g/mol. Its IUPAC name is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
PubChem CID46543933
Molecular FormulaC20H18BrN3O5
Molecular Weight460.28 g/mol
Exact Mass459.04
IUPAC Name1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OC(C)c1nc(-c2cccnc2)no1
InChIInChI=1S/C20H18BrN3O5/c1-12(20-23-19(24-29-20)13-4-3-9-22-11-13)28-18(26)8-6-16(25)15-10-14(21)5-7-17(15)27-2/h3-5,7,9-12H,6,8H2,1-2H3
InChIKeyMOSNBXVPEYGDLN-UHFFFAOYSA-N
XLogP4.17
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(4-bromophenyl)acetate
CID 46548702
[(1S)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2,6-dimethoxybenzoate
CID 52562351
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 55546414
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-acetylphenoxy)propanoate
CID 46545372
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55562582
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2,4-dichlorophenyl)acetate
CID 55547011
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 55546344
[(1R)-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl] 2-hydroxy-5-methylbenzoate
CID 52562250
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 46544490
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-bromo-4-methoxybenzoate
CID 9380473
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 3-(tert-butylsulfamoyl)-4-methoxybenzoate
CID 55562667
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(2-oxochromen-7-yl)oxyacetate
CID 55487975

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (CID 46543933) is 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is COc1ccc(Br)cc1C(=O)CCC(=O)OC(C)c1nc(-c2cccnc2)no1.
What is the InChIKey of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The InChIKey is MOSNBXVPEYGDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O5/c1-12(20-23-19(24-29-20)13-4-3-9-22-11-13)28-18(26)8-6-16(25)15-10-14(21)5-7-17(15)27-2/h3-5,7,9-12H,6,8H2,1-2H3.
What are the key properties of 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate has a molecular weight of 460.28 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 46543933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).