2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

C11H14BrN3OS — CID 81073425

IUPAC2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C11H14BrN3OS/c1-2-7(5-13)3-10-14-11(15-16-10)9-4-8(12)6-17-9/h4,6-7H,2-3,5,13H2,1H3
InChIKeyUSHVCDBPMKPABA-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.09
Rot. Bonds5

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

2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81073425) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81073425
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C11H14BrN3OS/c1-2-7(5-13)3-10-14-11(15-16-10)9-4-8(12)6-17-9/h4,6-7H,2-3,5,13H2,1H3
InChIKeyUSHVCDBPMKPABA-UHFFFAOYSA-N
XLogP3.09
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine 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-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072768
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525506
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868184
1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpropan-1-amine
CID 86806592
2-[(4-bromothiophen-2-yl)methyl]butan-1-amine
CID 62503815
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 79803721
N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119581548
(1S)-2-amino-1-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107836939
N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119996211
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072269
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072848

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81073425) is 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is USHVCDBPMKPABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-2-7(5-13)3-10-14-11(15-16-10)9-4-8(12)6-17-9/h4,6-7H,2-3,5,13H2,1H3.
What are the key properties of 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 316.22 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81073425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).