3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione

C13H14N4O2S — CID 115322004

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3c(C)noc3C)c2n1
InChIInChI=1S/C13H14N4O2S/c1-7-9(8(2)19-16-7)6-17-12-10(14-13(17)20)4-5-11(15-12)18-3/h4-5H,6H2,1-3H3,(H,14,20)
InChIKeyRJILNRWHXALQOQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.76
Rot. Bonds3

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115322004) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115322004
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(Cc3c(C)noc3C)c2n1
InChIInChI=1S/C13H14N4O2S/c1-7-9(8(2)19-16-7)6-17-12-10(14-13(17)20)4-5-11(15-12)18-3/h4-5H,6H2,1-3H3,(H,14,20)
InChIKeyRJILNRWHXALQOQ-UHFFFAOYSA-N
XLogP2.76
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione with MolForge

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Related Compounds

5-methoxy-3-[(3-methylphenyl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321749
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 79241740
5-chloro-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115470175
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79292483
3-(2-cyclopropylethyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286821
5-methoxy-3-(pyridin-3-ylmethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321637
5-methoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321867
4-[(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382474
5-methoxy-3-(4,4,4-trifluorobutyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115520833
5-methoxy-3-(2-pyrazol-1-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321762
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 105419282
5-methoxy-3-(2-pyridin-2-ylethyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321614

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione (CID 115322004) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(Cc3c(C)noc3C)c2n1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is RJILNRWHXALQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-7-9(8(2)19-16-7)6-17-12-10(14-13(17)20)4-5-11(15-12)18-3/h4-5H,6H2,1-3H3,(H,14,20).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 290.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115322004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).