2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine

C21H21N3O3S — CID 59577584

IUPAC2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCOC1CN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)C1
InChIInChI=1S/C21H21N3O3S/c1-2-8-25-16-11-24(12-16)10-14-13-26-18-9-15(5-6-17(14)18)27-21-23-20-19(28-21)4-3-7-22-20/h3-7,9,13,16H,2,8,10-12H2,1H3
InChIKeyPZBCYPUBHUXWNF-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.84
Rot. Bonds7

About 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine

2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (PubChem CID 59577584) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
PubChem CID59577584
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine
SMILESCCCOC1CN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)C1
InChIInChI=1S/C21H21N3O3S/c1-2-8-25-16-11-24(12-16)10-14-13-26-18-9-15(5-6-17(14)18)27-21-23-20-19(28-21)4-3-7-22-20/h3-7,9,13,16H,2,8,10-12H2,1H3
InChIKeyPZBCYPUBHUXWNF-UHFFFAOYSA-N
XLogP4.84
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The IUPAC name of 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine (CID 59577584) is 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The canonical SMILES for 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is CCCOC1CN(Cc2coc3cc(Oc4nc5ncccc5s4)ccc23)C1.
What is the InChIKey of 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
The InChIKey is PZBCYPUBHUXWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-8-25-16-11-24(12-16)10-14-13-26-18-9-15(5-6-17(14)18)27-21-23-20-19(28-21)4-3-7-22-20/h3-7,9,13,16H,2,8,10-12H2,1H3.
What are the key properties of 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine?
2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine has a molecular weight of 395.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-propoxyazetidin-1-yl)methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine is sourced from PubChem (CID 59577584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).