2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one

C13H13BrN2O2S — CID 106482954

IUPAC2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
SMILESO=C1CCCCC1Cc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C13H13BrN2O2S/c14-11-6-5-10(19-11)13-15-12(18-16-13)7-8-3-1-2-4-9(8)17/h5-6,8H,1-4,7H2
InChIKeyRXXPZWPUVOGTMO-UHFFFAOYSA-N
MW341.23 g/mol
LogP3.86
Rot. Bonds3

About 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one

2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one (PubChem CID 106482954) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
PubChem CID106482954
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC Name2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
SMILESO=C1CCCCC1Cc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C13H13BrN2O2S/c14-11-6-5-10(19-11)13-15-12(18-16-13)7-8-3-1-2-4-9(8)17/h5-6,8H,1-4,7H2
InChIKeyRXXPZWPUVOGTMO-UHFFFAOYSA-N
XLogP3.86
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one 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

2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexan-1-one
CID 106482898
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 56790665
2-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 107924454
2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482940
[(2R)-1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111333291
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033
4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340285
2-[[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482965
2-[[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482959
(2R)-1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 99816776
2-[[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482937

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
The IUPAC name of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one (CID 106482954) is 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
The canonical SMILES for 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one is O=C1CCCCC1Cc1nc(-c2ccc(Br)s2)no1.
What is the InChIKey of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
The InChIKey is RXXPZWPUVOGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c14-11-6-5-10(19-11)13-15-12(18-16-13)7-8-3-1-2-4-9(8)17/h5-6,8H,1-4,7H2.
What are the key properties of 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one?
2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one has a molecular weight of 341.23 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one is sourced from PubChem (CID 106482954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).