3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine

C12H17BrN2OS — CID 141063239

IUPAC3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine
SMILESCC(C)C(C)N1OC(N)=CC1c1ccc(Br)s1
InChIInChI=1S/C12H17BrN2OS/c1-7(2)8(3)15-9(6-12(14)16-15)10-4-5-11(13)17-10/h4-9H,14H2,1-3H3
InChIKeyBETITXGXAHNCDG-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.64
Rot. Bonds3

About 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine

3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine (PubChem CID 141063239) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine
PubChem CID141063239
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine
SMILESCC(C)C(C)N1OC(N)=CC1c1ccc(Br)s1
InChIInChI=1S/C12H17BrN2OS/c1-7(2)8(3)15-9(6-12(14)16-15)10-4-5-11(13)17-10/h4-9H,14H2,1-3H3
InChIKeyBETITXGXAHNCDG-UHFFFAOYSA-N
XLogP3.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine (CID 141063239) is 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine is CC(C)C(C)N1OC(N)=CC1c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine?
The InChIKey is BETITXGXAHNCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-7(2)8(3)15-9(6-12(14)16-15)10-4-5-11(13)17-10/h4-9H,14H2,1-3H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine?
3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine has a molecular weight of 317.25 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-(3-methylbutan-2-yl)-3H-1,2-oxazol-5-amine is sourced from PubChem (CID 141063239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).