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

C12H15BrN2O2S — CID 141063312

IUPAC3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine
SMILESNC1=CC(c2ccc(Br)s2)N(CC2CCCO2)O1
InChIInChI=1S/C12H15BrN2O2S/c13-11-4-3-10(18-11)9-6-12(14)17-15(9)7-8-2-1-5-16-8/h3-4,6,8-9H,1-2,5,7,14H2
InChIKeyKEHFZVFUKYJZCD-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.78
Rot. Bonds3

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

3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine (PubChem CID 141063312) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine
PubChem CID141063312
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine
SMILESNC1=CC(c2ccc(Br)s2)N(CC2CCCO2)O1
InChIInChI=1S/C12H15BrN2O2S/c13-11-4-3-10(18-11)9-6-12(14)17-15(9)7-8-2-1-5-16-8/h3-4,6,8-9H,1-2,5,7,14H2
InChIKeyKEHFZVFUKYJZCD-UHFFFAOYSA-N
XLogP2.78
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine (CID 141063312) is 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine is NC1=CC(c2ccc(Br)s2)N(CC2CCCO2)O1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine?
The InChIKey is KEHFZVFUKYJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c13-11-4-3-10(18-11)9-6-12(14)17-15(9)7-8-2-1-5-16-8/h3-4,6,8-9H,1-2,5,7,14H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine?
3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine has a molecular weight of 331.24 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-(oxolan-2-ylmethyl)-3H-1,2-oxazol-5-amine is sourced from PubChem (CID 141063312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).