5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine

C12H9BrN2OS — CID 104728815

IUPAC5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine
SMILESNc1cc(Br)cc2nc(Cc3cccs3)oc12
InChIInChI=1S/C12H9BrN2OS/c13-7-4-9(14)12-10(5-7)15-11(16-12)6-8-2-1-3-17-8/h1-5H,6,14H2
InChIKeyLEDRWZALPSHJCY-UHFFFAOYSA-N
MW309.19 g/mol
LogP3.82
Rot. Bonds2

About 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine

5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine (PubChem CID 104728815) has the molecular formula C12H9BrN2OS and a molecular weight of 309.19 g/mol. Its IUPAC name is 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine
PubChem CID104728815
Molecular FormulaC12H9BrN2OS
Molecular Weight309.19 g/mol
Exact Mass307.96
IUPAC Name5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine
SMILESNc1cc(Br)cc2nc(Cc3cccs3)oc12
InChIInChI=1S/C12H9BrN2OS/c13-7-4-9(14)12-10(5-7)15-11(16-12)6-8-2-1-3-17-8/h1-5H,6,14H2
InChIKeyLEDRWZALPSHJCY-UHFFFAOYSA-N
XLogP3.82
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-butyl-1,3-benzoxazol-7-amine
CID 104728838
5-bromo-2-(2-methylbutyl)-1,3-benzoxazol-7-amine
CID 114874873
5-bromo-2-(2,4,4-trimethylpentyl)-1,3-benzoxazol-7-amine
CID 104728776
5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 16768121
5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-amine
CID 63692065
2-(thiophen-2-ylmethyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 82337921
[2-(thiophen-2-ylmethyl)-1,3-oxazol-5-yl]methanamine
CID 115087573
5-bromo-2-(2-bromo-3-methylphenyl)-1,3-benzoxazol-7-amine
CID 107982320
5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
CID 104728960
5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,1-benzoxazin-4-one
CID 17390898
3-amino-5-bromo-2-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 114378807

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine (CID 104728815) is 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine is Nc1cc(Br)cc2nc(Cc3cccs3)oc12.
What is the InChIKey of 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine?
The InChIKey is LEDRWZALPSHJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS/c13-7-4-9(14)12-10(5-7)15-11(16-12)6-8-2-1-3-17-8/h1-5H,6,14H2.
What are the key properties of 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine?
5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine has a molecular weight of 309.19 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(thiophen-2-ylmethyl)-1,3-benzoxazol-7-amine is sourced from PubChem (CID 104728815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).