3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride

C13H18BrClN4O2S — CID 119429759

IUPAC3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
SMILESCNCCCNC(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-15-5-2-6-16-11(19)3-4-12-17-13(18-20-12)10-7-9(14)8-21-10;/h7-8,15H,2-6H2,1H3,(H,16,19);1H
InChIKeyNUPMASLXYTWTNB-UHFFFAOYSA-N
MW409.74 g/mol
LogP2.64
Rot. Bonds8

About 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride

3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride (PubChem CID 119429759) has the molecular formula C13H18BrClN4O2S and a molecular weight of 409.74 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
PubChem CID119429759
Molecular FormulaC13H18BrClN4O2S
Molecular Weight409.74 g/mol
Exact Mass408.00
IUPAC Name3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
SMILESCNCCCNC(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-15-5-2-6-16-11(19)3-4-12-17-13(18-20-12)10-7-9(14)8-21-10;/h7-8,15H,2-6H2,1H3,(H,16,19);1H
InChIKeyNUPMASLXYTWTNB-UHFFFAOYSA-N
XLogP2.64
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
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-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyethyl)propanamide
CID 110902845
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
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
CID 99722466
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
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119550213
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
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
CID 100759815
N-butyl-3-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18150912
N-[2-(ethylamino)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119504800

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride (CID 119429759) is 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride is CNCCCNC(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
The InChIKey is NUPMASLXYTWTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S.ClH/c1-15-5-2-6-16-11(19)3-4-12-17-13(18-20-12)10-7-9(14)8-21-10;/h7-8,15H,2-6H2,1H3,(H,16,19);1H.
What are the key properties of 3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride?
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride has a molecular weight of 409.74 g/mol, XLogP of 2.64, 8 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-[3-(methylamino)propyl]propanamide;hydrochloride is sourced from PubChem (CID 119429759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).