[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate

C17H20BrN3O4 — CID 55734481

IUPAC[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H20BrN3O4/c1-12(22)19-9-4-2-3-8-16(23)24-11-15-20-17(21-25-15)13-6-5-7-14(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,19,22)
InChIKeyYTNUBNKJJHLCSB-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.24
Rot. Bonds9

About [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate (PubChem CID 55734481) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate.

Molecular Properties

Compound Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
PubChem CID55734481
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H20BrN3O4/c1-12(22)19-9-4-2-3-8-16(23)24-11-15-20-17(21-25-15)13-6-5-7-14(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,19,22)
InChIKeyYTNUBNKJJHLCSB-UHFFFAOYSA-N
XLogP3.24
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-acetamidonaphthalene-2-carboxylate
CID 33106792
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562849
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 9343797
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-hydroxyethylamino)benzoate
CID 30764032
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16565180
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylsulfamoyl)benzoate
CID 27876160
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175092
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl adamantane-2-carboxylate
CID 9339321
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate?
The IUPAC name of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate (CID 55734481) is [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate.
What is the SMILES notation for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate?
The canonical SMILES for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate?
The InChIKey is YTNUBNKJJHLCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-12(22)19-9-4-2-3-8-16(23)24-11-15-20-17(21-25-15)13-6-5-7-14(18)10-13/h5-7,10H,2-4,8-9,11H2,1H3,(H,19,22).
What are the key properties of [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate?
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate has a molecular weight of 410.27 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 6-acetamidohexanoate is sourced from PubChem (CID 55734481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).