3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole

C12H14BrN3O2S — CID 136572085

IUPAC3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(C)CSC)n2)nc1Br
InChIInChI=1S/C12H14BrN3O2S/c1-7(6-19-3)12-15-11(16-18-12)8-4-5-9(17-2)10(13)14-8/h4-5,7H,6H2,1-3H3
InChIKeyKVMYCJGWFPCENX-UHFFFAOYSA-N
MW344.23 g/mol
LogP3.37
Rot. Bonds5

About 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole

3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole (PubChem CID 136572085) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
PubChem CID136572085
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C(C)CSC)n2)nc1Br
InChIInChI=1S/C12H14BrN3O2S/c1-7(6-19-3)12-15-11(16-18-12)8-4-5-9(17-2)10(13)14-8/h4-5,7H,6H2,1-3H3
InChIKeyKVMYCJGWFPCENX-UHFFFAOYSA-N
XLogP3.37
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
CID 130485969
3-(3-bromo-4-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
CID 126834223
3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 136561315
2-bromo-3-methoxy-6-phenylpyridine
CID 10869126
4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685789
(1R)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901771
3-(4-bromophenyl)-5-[(2S)-butan-2-yl]-1,2,4-oxadiazole
CID 90311133
(1S,2S)-1-[3-(4-methoxy-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900276
(1S)-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145202
3-amino-1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837454
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844
2-methoxy-2-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106109335

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole (CID 136572085) is 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole is COc1ccc(-c2noc(C(C)CSC)n2)nc1Br.
What is the InChIKey of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
The InChIKey is KVMYCJGWFPCENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-7(6-19-3)12-15-11(16-18-12)8-4-5-9(17-2)10(13)14-8/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole?
3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole has a molecular weight of 344.23 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 136572085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).