1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C22H20N4O3S — CID 59577413

IUPAC1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1
InChIInChI=1S/C22H20N4O3S/c1-13(27)26-11-15-9-16(26)10-25(15)12-18-8-14-7-17(4-5-19(14)28-18)29-22-24-21-20(30-22)3-2-6-23-21/h2-8,15-16H,9-12H2,1H3
InChIKeyOEYRSZKDMZCBAE-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.03
Rot. Bonds4

About 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 59577413) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID59577413
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1
InChIInChI=1S/C22H20N4O3S/c1-13(27)26-11-15-9-16(26)10-25(15)12-18-8-14-7-17(4-5-19(14)28-18)29-22-24-21-20(30-22)3-2-6-23-21/h2-8,15-16H,9-12H2,1H3
InChIKeyOEYRSZKDMZCBAE-UHFFFAOYSA-N
XLogP4.03
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 59577413) is 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1.
What is the InChIKey of 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is OEYRSZKDMZCBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-13(27)26-11-15-9-16(26)10-25(15)12-18-8-14-7-17(4-5-19(14)28-18)29-22-24-21-20(30-22)3-2-6-23-21/h2-8,15-16H,9-12H2,1H3.
What are the key properties of 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 420.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 59577413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).