1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C13H14BrClN4OS2 — CID 120867640

IUPAC1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2csc(-c3ccc(Br)s3)n2)n1.Cl
InChIInChI=1S/C13H13BrN4OS2.ClH/c1-7(15-2)5-11-17-12(19-18-11)8-6-20-13(16-8)9-3-4-10(14)21-9;/h3-4,6-7,15H,5H2,1-2H3;1H
InChIKeyZZUKAEQJENTYPV-UHFFFAOYSA-N
MW421.77 g/mol
LogP4.26
Rot. Bonds5

About 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867640) has the molecular formula C13H14BrClN4OS2 and a molecular weight of 421.77 g/mol. Its IUPAC name is 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867640
Molecular FormulaC13H14BrClN4OS2
Molecular Weight421.77 g/mol
Exact Mass419.95
IUPAC Name1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2csc(-c3ccc(Br)s3)n2)n1.Cl
InChIInChI=1S/C13H13BrN4OS2.ClH/c1-7(15-2)5-11-17-12(19-18-11)8-6-20-13(16-8)9-3-4-10(14)21-9;/h3-4,6-7,15H,5H2,1-2H3;1H
InChIKeyZZUKAEQJENTYPV-UHFFFAOYSA-N
XLogP4.26
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.77
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-[2-(5-chlorothiophen-2-yl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867019
1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865332
1-[5-[5-(4-fluorophenyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866174
1-[2-(5-bromothiophen-2-yl)-1,3-thiazol-5-yl]-N-methylpropan-2-amine
CID 115091295
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride
CID 120868079
N-methyl-1-[5-(3-propan-2-ylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120868338
1-[5-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866776
N-methyl-1-[5-(1-methyl-5-phenylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868941
1-[5-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866337
1-[5-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867444
N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867452

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867640) is 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2csc(-c3ccc(Br)s3)n2)n1.Cl.
What is the InChIKey of 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is ZZUKAEQJENTYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS2.ClH/c1-7(15-2)5-11-17-12(19-18-11)8-6-20-13(16-8)9-3-4-10(14)21-9;/h3-4,6-7,15H,5H2,1-2H3;1H.
What are the key properties of 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 421.77 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).