2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride

C21H21ClN4O2S — CID 68774005

IUPAC2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride
SMILESCl.c1cnc2nc(Oc3ccc4c(CN5C[C@@H]6CC[C@H]5CN6)coc4c3)sc2c1
InChIInChI=1S/C21H20N4O2S.ClH/c1-2-19-20(22-7-1)24-21(28-19)27-16-5-6-17-13(12-26-18(17)8-16)10-25-11-14-3-4-15(25)9-23-14;/h1-2,5-8,12,14-15,23H,3-4,9-11H2;1H/t14-,15-;/m0./s1
InChIKeyFDNNPIGUYPIVAJ-YYLIZZNMSA-N
MW428.95 g/mol
LogP4.59
Rot. Bonds4

About 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride

2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride (PubChem CID 68774005) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride.

Molecular Properties

Compound Name2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride
PubChem CID68774005
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride
SMILESCl.c1cnc2nc(Oc3ccc4c(CN5C[C@@H]6CC[C@H]5CN6)coc4c3)sc2c1
InChIInChI=1S/C21H20N4O2S.ClH/c1-2-19-20(22-7-1)24-21(28-19)27-16-5-6-17-13(12-26-18(17)8-16)10-25-11-14-3-4-15(25)9-23-14;/h1-2,5-8,12,14-15,23H,3-4,9-11H2;1H/t14-,15-;/m0./s1
InChIKeyFDNNPIGUYPIVAJ-YYLIZZNMSA-N
XLogP4.59
TPSA63.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?
The IUPAC name of 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride (CID 68774005) is 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride.
What is the SMILES notation for 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?
The canonical SMILES for 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride is Cl.c1cnc2nc(Oc3ccc4c(CN5C[C@@H]6CC[C@H]5CN6)coc4c3)sc2c1.
What is the InChIKey of 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?
The InChIKey is FDNNPIGUYPIVAJ-YYLIZZNMSA-N. The full InChI is InChI=1S/C21H20N4O2S.ClH/c1-2-19-20(22-7-1)24-21(28-19)27-16-5-6-17-13(12-26-18(17)8-16)10-25-11-14-3-4-15(25)9-23-14;/h1-2,5-8,12,14-15,23H,3-4,9-11H2;1H/t14-,15-;/m0./s1.
What are the key properties of 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride?
2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride has a molecular weight of 428.95 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-benzofuran-6-yl]oxy]-[1,3]thiazolo[4,5-b]pyridine;hydrochloride is sourced from PubChem (CID 68774005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).