5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C20H17N3O3S — CID 59577429

IUPAC5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1cnc2nc(Oc3ccc4cc(CN5CC6CC5CO6)oc4c3)sc2c1
InChIInChI=1S/C20H17N3O3S/c1-2-18-19(21-5-1)22-20(27-18)26-14-4-3-12-6-16(25-17(12)8-14)10-23-9-15-7-13(23)11-24-15/h1-6,8,13,15H,7,9-11H2
InChIKeyQTSHVRQYTNCNHF-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.20
Rot. Bonds4

About 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 59577429) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID59577429
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Name5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESc1cnc2nc(Oc3ccc4cc(CN5CC6CC5CO6)oc4c3)sc2c1
InChIInChI=1S/C20H17N3O3S/c1-2-18-19(21-5-1)22-20(27-18)26-14-4-3-12-6-16(25-17(12)8-14)10-23-9-15-7-13(23)11-24-15/h1-6,8,13,15H,7,9-11H2
InChIKeyQTSHVRQYTNCNHF-UHFFFAOYSA-N
XLogP4.20
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 59577429) is 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is c1cnc2nc(Oc3ccc4cc(CN5CC6CC5CO6)oc4c3)sc2c1.
What is the InChIKey of 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is QTSHVRQYTNCNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-2-18-19(21-5-1)22-20(27-18)26-14-4-3-12-6-16(25-17(12)8-14)10-23-9-15-7-13(23)11-24-15/h1-6,8,13,15H,7,9-11H2.
What are the key properties of 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 379.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 59577429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).