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

C12H16BrN3OS — CID 120865332

IUPAC1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(C(C)c2ccc(Br)s2)n1
InChIInChI=1S/C12H16BrN3OS/c1-7(14-3)6-11-15-12(17-16-11)8(2)9-4-5-10(13)18-9/h4-5,7-8,14H,6H2,1-3H3
InChIKeyAKSAJDMHVIRSPC-UHFFFAOYSA-N
MW330.25 g/mol
LogP3.20
Rot. Bonds5

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

1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120865332) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120865332
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(C(C)c2ccc(Br)s2)n1
InChIInChI=1S/C12H16BrN3OS/c1-7(14-3)6-11-15-12(17-16-11)8(2)9-4-5-10(13)18-9/h4-5,7-8,14H,6H2,1-3H3
InChIKeyAKSAJDMHVIRSPC-UHFFFAOYSA-N
XLogP3.20
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide;hydrochloride
CID 120868079
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
1-(5-bromothiophen-2-yl)-N-methylpropan-2-amine
CID 62602112
1-[5-[1-(2-bromophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868882
1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867338
1-[5-[1-(2-bromo-4-methylphenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866254
N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869477
N-methyl-1-[5-(1-phenylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868307
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
1-[2-(5-bromothiophen-2-yl)-1,3-thiazol-5-yl]-N-methylpropan-2-amine
CID 115091295
1-[5-[[ethyl(methyl)amino]-phenylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867041
1-[5-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120865332) is 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(C(C)c2ccc(Br)s2)n1.
What is the InChIKey of 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is AKSAJDMHVIRSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-7(14-3)6-11-15-12(17-16-11)8(2)9-4-5-10(13)18-9/h4-5,7-8,14H,6H2,1-3H3.
What are the key properties of 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 330.25 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(5-bromothiophen-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120865332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).