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

C12H15N3O2S — CID 115321738

IUPAC5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(C3CCOCC3)c2n1
InChIInChI=1S/C12H15N3O2S/c1-16-10-3-2-9-11(14-10)15(12(18)13-9)8-4-6-17-7-5-8/h2-3,8H,4-7H2,1H3,(H,13,18)
InChIKeyPEKJQLPPXDXZEH-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.45
Rot. Bonds2

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

5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione (PubChem CID 115321738) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
PubChem CID115321738
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
SMILESCOc1ccc2[nH]c(=S)n(C3CCOCC3)c2n1
InChIInChI=1S/C12H15N3O2S/c1-16-10-3-2-9-11(14-10)15(12(18)13-9)8-4-6-17-7-5-8/h2-3,8H,4-7H2,1H3,(H,13,18)
InChIKeyPEKJQLPPXDXZEH-UHFFFAOYSA-N
XLogP2.45
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-(4-methylcyclohexyl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 104963464
3-(4,4-dimethylcyclohexyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321958
3-(2,3-dimethylcyclopentyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 115321975
5-methoxy-3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 115322027
3-cyclopropyl-5-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 81138659
3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289718
3-(2-cyclopropylethyl)-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286821
6-methoxy-4-(1-methylpiperidin-4-yl)-1H-pyrido[2,3-b]pyrazine-2,3-dione
CID 175576452
3-(1-cyclohexylpiperidin-4-yl)-5-methoxy-1H-imidazo[4,5-b]pyridin-2-one
CID 145484781
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 105419282
5-methoxy-3-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione
CID 113286822
5-methoxy-3-(oxolan-3-yl)imidazo[4,5-b]pyridin-2-amine
CID 113286877

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The IUPAC name of 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione (CID 115321738) is 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The canonical SMILES for 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione is COc1ccc2[nH]c(=S)n(C3CCOCC3)c2n1.
What is the InChIKey of 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
The InChIKey is PEKJQLPPXDXZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-16-10-3-2-9-11(14-10)15(12(18)13-9)8-4-6-17-7-5-8/h2-3,8H,4-7H2,1H3,(H,13,18).
What are the key properties of 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione?
5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione has a molecular weight of 265.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 115321738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).