3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide

C11H12BrN3O3S — CID 110902845

IUPAC3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
SMILESO=C(CCc1nc(-c2cc(Br)cs2)no1)NCCO
InChIInChI=1S/C11H12BrN3O3S/c12-7-5-8(19-6-7)11-14-10(18-15-11)2-1-9(17)13-3-4-16/h5-6,16H,1-4H2,(H,13,17)
InChIKeyFEKKOUPLWWZDJO-UHFFFAOYSA-N
MW346.21 g/mol
LogP1.60
Rot. Bonds6

About 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide (PubChem CID 110902845) has the molecular formula C11H12BrN3O3S and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
PubChem CID110902845
Molecular FormulaC11H12BrN3O3S
Molecular Weight346.21 g/mol
Exact Mass344.98
IUPAC Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
SMILESO=C(CCc1nc(-c2cc(Br)cs2)no1)NCCO
InChIInChI=1S/C11H12BrN3O3S/c12-7-5-8(19-6-7)11-14-10(18-15-11)2-1-9(17)13-3-4-16/h5-6,16H,1-4H2,(H,13,17)
InChIKeyFEKKOUPLWWZDJO-UHFFFAOYSA-N
XLogP1.60
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119429759
N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 119996211
3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
CID 119232403
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120554519
N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119581548
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120862931
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340288
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
CID 99722466
N-[2-(ethylamino)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119504800
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119550213
N-[2-(4-fluorophenyl)ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9080782
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide (CID 110902845) is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide is O=C(CCc1nc(-c2cc(Br)cs2)no1)NCCO.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide?
The InChIKey is FEKKOUPLWWZDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O3S/c12-7-5-8(19-6-7)11-14-10(18-15-11)2-1-9(17)13-3-4-16/h5-6,16H,1-4H2,(H,13,17).
What are the key properties of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide?
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 346.21 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 110902845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).