1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

C23H22N4O3S — CID 59577772

IUPAC1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@@H]1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1
InChIInChI=1S/C23H22N4O3S/c1-14(28)27-12-16-4-5-17(27)11-26(16)13-19-10-15-9-18(6-7-20(15)29-19)30-23-25-22-21(31-23)3-2-8-24-22/h2-3,6-10,16-17H,4-5,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyICEYBCSHEHAEPS-IAGOWNOFSA-N
MW434.52 g/mol
LogP4.42
Rot. Bonds4

About 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone

1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (PubChem CID 59577772) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
PubChem CID59577772
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone
SMILESCC(=O)N1C[C@H]2CC[C@@H]1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1
InChIInChI=1S/C23H22N4O3S/c1-14(28)27-12-16-4-5-17(27)11-26(16)13-19-10-15-9-18(6-7-20(15)29-19)30-23-25-22-21(31-23)3-2-8-24-22/h2-3,6-10,16-17H,4-5,11-13H2,1H3/t16-,17-/m1/s1
InChIKeyICEYBCSHEHAEPS-IAGOWNOFSA-N
XLogP4.42
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The IUPAC name of 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone (CID 59577772) is 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is CC(=O)N1C[C@H]2CC[C@@H]1CN2Cc1cc2cc(Oc3nc4ncccc4s3)ccc2o1.
What is the InChIKey of 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
The InChIKey is ICEYBCSHEHAEPS-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14(28)27-12-16-4-5-17(27)11-26(16)13-19-10-15-9-18(6-7-20(15)29-19)30-23-25-22-21(31-23)3-2-8-24-22/h2-3,6-10,16-17H,4-5,11-13H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone?
1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone has a molecular weight of 434.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R)-5-[[5-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-2-yl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]ethanone is sourced from PubChem (CID 59577772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).