3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C17H21BrN4O2 — CID 100759851

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)CC1
InChIInChI=1S/C17H21BrN4O2/c1-2-21-9-11-22(12-10-21)16(23)8-7-15-19-17(20-24-15)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyBNPDOTXYIOUYAC-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.60
Rot. Bonds5

About 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 100759851) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID100759851
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)CC1
InChIInChI=1S/C17H21BrN4O2/c1-2-21-9-11-22(12-10-21)16(23)8-7-15-19-17(20-24-15)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyBNPDOTXYIOUYAC-UHFFFAOYSA-N
XLogP2.60
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 100759755
[1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 38147632
2-[4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566501
1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
3-(4-methylphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 16625869
1-(6-amino-1,4-oxazepan-4-yl)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 166261639
1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 35616188
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 134042328
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 100762680

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 100759851) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)CCc2nc(-c3ccc(Br)cc3)no2)CC1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is BNPDOTXYIOUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-2-21-9-11-22(12-10-21)16(23)8-7-15-19-17(20-24-15)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3.
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 393.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 100759851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).