1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C17H20BrClN4O2 — CID 120867011

IUPAC1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CCc2ncc(-c3ccccc3Br)o2)n1.Cl
InChIInChI=1S/C17H19BrN4O2.ClH/c1-11(19-2)9-15-21-17(24-22-15)8-7-16-20-10-14(23-16)12-5-3-4-6-13(12)18;/h3-6,10-11,19H,7-9H2,1-2H3;1H
InChIKeyNGJNUHWXCRYJNM-UHFFFAOYSA-N
MW427.73 g/mol
LogP3.84
Rot. Bonds7

About 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867011) has the molecular formula C17H20BrClN4O2 and a molecular weight of 427.73 g/mol. Its IUPAC name is 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867011
Molecular FormulaC17H20BrClN4O2
Molecular Weight427.73 g/mol
Exact Mass426.05
IUPAC Name1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CCc2ncc(-c3ccccc3Br)o2)n1.Cl
InChIInChI=1S/C17H19BrN4O2.ClH/c1-11(19-2)9-15-21-17(24-22-15)8-7-16-20-10-14(23-16)12-5-3-4-6-13(12)18;/h3-6,10-11,19H,7-9H2,1-2H3;1H
InChIKeyNGJNUHWXCRYJNM-UHFFFAOYSA-N
XLogP3.84
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
N-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65183219
[5-(2-bromophenyl)-1,3-oxazol-2-yl]methanol
CID 115047212
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865345
1-[2-(2-bromophenyl)-1,3-thiazol-5-yl]-N-methylpropan-2-amine
CID 115091875
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
N-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyacetamide;hydrochloride
CID 120867875
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865346
1-[5-[1-(2-bromophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868882
N-methyl-1-[5-[2-(2-propan-2-ylimidazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120865879
N-methyl-1-[5-[2-(4-methylsulfonylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868199

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867011) is 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(CCc2ncc(-c3ccccc3Br)o2)n1.Cl.
What is the InChIKey of 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is NGJNUHWXCRYJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2.ClH/c1-11(19-2)9-15-21-17(24-22-15)8-7-16-20-10-14(23-16)12-5-3-4-6-13(12)18;/h3-6,10-11,19H,7-9H2,1-2H3;1H.
What are the key properties of 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 427.73 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).