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

C22H20N4O4S — CID 70835240

IUPAC1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2C(=O)C1Cc2cc(Oc3nc4ncccc4s3)ccc2O1
InChIInChI=1S/C22H20N4O4S/c1-12(27)25-10-15-9-14(25)11-26(15)21(28)18-8-13-7-16(4-5-17(13)30-18)29-22-24-20-19(31-22)3-2-6-23-20/h2-7,14-15,18H,8-11H2,1H3
InChIKeyUOQMIZMMKPKLEI-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.62
Rot. Bonds3

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

1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 70835240) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-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)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID70835240
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1CC2CC1CN2C(=O)C1Cc2cc(Oc3nc4ncccc4s3)ccc2O1
InChIInChI=1S/C22H20N4O4S/c1-12(27)25-10-15-9-14(25)11-26(15)21(28)18-8-13-7-16(4-5-17(13)30-18)29-22-24-20-19(31-22)3-2-6-23-20/h2-7,14-15,18H,8-11H2,1H3
InChIKeyUOQMIZMMKPKLEI-UHFFFAOYSA-N
XLogP2.62
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-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)-2,3-dihydro-1-benzofuran-2-carbonyl]-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)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 70835240) is 1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-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)-2,3-dihydro-1-benzofuran-2-carbonyl]-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)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1CC2CC1CN2C(=O)C1Cc2cc(Oc3nc4ncccc4s3)ccc2O1.
What is the InChIKey of 1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is UOQMIZMMKPKLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-12(27)25-10-15-9-14(25)11-26(15)21(28)18-8-13-7-16(4-5-17(13)30-18)29-22-24-20-19(31-22)3-2-6-23-20/h2-7,14-15,18H,8-11H2,1H3.
What are the key properties of 1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[5-[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 436.49 g/mol, XLogP of 2.62, 3 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)-2,3-dihydro-1-benzofuran-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 70835240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).