1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone

C22H22N4O3S — CID 59577548

IUPAC1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIInChI=1S/C22H22N4O3S/c1-15(27)26-9-3-8-25(10-11-26)13-16-14-28-19-12-17(5-6-18(16)19)29-22-24-21-20(30-22)4-2-7-23-21/h2,4-7,12,14H,3,8-11,13H2,1H3
InChIKeyBAKPOKZKAULMGJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.28
Rot. Bonds4

About 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 59577548) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID59577548
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIInChI=1S/C22H22N4O3S/c1-15(27)26-9-3-8-25(10-11-26)13-16-14-28-19-12-17(5-6-18(16)19)29-22-24-21-20(30-22)4-2-7-23-21/h2,4-7,12,14H,3,8-11,13H2,1H3
InChIKeyBAKPOKZKAULMGJ-UHFFFAOYSA-N
XLogP4.28
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone (CID 59577548) is 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1.
What is the InChIKey of 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is BAKPOKZKAULMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-15(27)26-9-3-8-25(10-11-26)13-16-14-28-19-12-17(5-6-18(16)19)29-22-24-21-20(30-22)4-2-7-23-21/h2,4-7,12,14H,3,8-11,13H2,1H3.
What are the key properties of 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 422.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 59577548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).