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

C13H18BrClN4O2S — CID 119996211

IUPACN-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
SMILESCC(CN)CNC(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-8(5-15)6-16-11(19)2-3-12-17-13(18-20-12)10-4-9(14)7-21-10;/h4,7-8H,2-3,5-6,15H2,1H3,(H,16,19);1H
InChIKeyFVWYCSXDCNGVEG-UHFFFAOYSA-N
MW409.74 g/mol
LogP2.63
Rot. Bonds7

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

N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride (PubChem CID 119996211) has the molecular formula C13H18BrClN4O2S and a molecular weight of 409.74 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
PubChem CID119996211
Molecular FormulaC13H18BrClN4O2S
Molecular Weight409.74 g/mol
Exact Mass408.00
IUPAC NameN-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
SMILESCC(CN)CNC(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-8(5-15)6-16-11(19)2-3-12-17-13(18-20-12)10-4-9(14)7-21-10;/h4,7-8H,2-3,5-6,15H2,1H3,(H,16,19);1H
InChIKeyFVWYCSXDCNGVEG-UHFFFAOYSA-N
XLogP2.63
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 52.63
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-(2-hydroxyethyl)propanamide
CID 110902845
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119429759
N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
CID 119581548
N-(3-amino-2-methylpropyl)-4-(4-bromothiophen-2-yl)butanamide
CID 115271782
3-[3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]propanoic acid
CID 119232403
2-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073425
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120554519
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-[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
N-(3-aminobutyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 119495002
N-(3-amino-2-methylpropyl)-4-(3-propyl-1,2,4-oxadiazol-5-yl)butanamide
CID 119995818
3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119550213

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride (CID 119996211) is N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride is CC(CN)CNC(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride?
The InChIKey is FVWYCSXDCNGVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S.ClH/c1-8(5-15)6-16-11(19)2-3-12-17-13(18-20-12)10-4-9(14)7-21-10;/h4,7-8H,2-3,5-6,15H2,1H3,(H,16,19);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride?
N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride has a molecular weight of 409.74 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride is sourced from PubChem (CID 119996211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).