N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride

C13H18BrClN4O2S — CID 119581548

IUPACN-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
SMILESCC(CN)N(C)C(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-8(6-15)18(2)12(19)4-3-11-16-13(17-20-11)10-5-9(14)7-21-10;/h5,7-8H,3-4,6,15H2,1-2H3;1H
InChIKeyILKWHUHJCBFYBD-UHFFFAOYSA-N
MW409.74 g/mol
LogP2.72
Rot. Bonds6

About N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride

N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride (PubChem CID 119581548) has the molecular formula C13H18BrClN4O2S and a molecular weight of 409.74 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
PubChem CID119581548
Molecular FormulaC13H18BrClN4O2S
Molecular Weight409.74 g/mol
Exact Mass408.00
IUPAC NameN-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride
SMILESCC(CN)N(C)C(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl
InChIInChI=1S/C13H17BrN4O2S.ClH/c1-8(6-15)18(2)12(19)4-3-11-16-13(17-20-11)10-5-9(14)7-21-10;/h5,7-8H,3-4,6,15H2,1-2H3;1H
InChIKeyILKWHUHJCBFYBD-UHFFFAOYSA-N
XLogP2.72
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.74
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
The IUPAC name of N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride (CID 119581548) is N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride.
What is the SMILES notation for N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
The canonical SMILES for N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride is CC(CN)N(C)C(=O)CCc1nc(-c2cc(Br)cs2)no1.Cl.
What is the InChIKey of N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
The InChIKey is ILKWHUHJCBFYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O2S.ClH/c1-8(6-15)18(2)12(19)4-3-11-16-13(17-20-11)10-5-9(14)7-21-10;/h5,7-8H,3-4,6,15H2,1-2H3;1H.
What are the key properties of N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride?
N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride has a molecular weight of 409.74 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-3-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropanamide;hydrochloride is sourced from PubChem (CID 119581548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).