1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid

C21H19N3O4S — CID 59577737

IUPAC1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIInChI=1S/C21H19N3O4S/c25-20(26)13-5-8-24(9-6-13)11-14-12-27-17-10-15(3-4-16(14)17)28-21-23-19-18(29-21)2-1-7-22-19/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,25,26)
InChIKeyQLODKRVWQXTRHR-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.53
Rot. Bonds5

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

1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 59577737) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
PubChem CID59577737
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1
InChIInChI=1S/C21H19N3O4S/c25-20(26)13-5-8-24(9-6-13)11-14-12-27-17-10-15(3-4-16(14)17)28-21-23-19-18(29-21)2-1-7-22-19/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,25,26)
InChIKeyQLODKRVWQXTRHR-UHFFFAOYSA-N
XLogP4.53
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid (CID 59577737) is 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)CC1.
What is the InChIKey of 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is QLODKRVWQXTRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c25-20(26)13-5-8-24(9-6-13)11-14-12-27-17-10-15(3-4-16(14)17)28-21-23-19-18(29-21)2-1-7-22-19/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,25,26).
What are the key properties of 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid?
1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59577737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).