2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane

C17H19N3OS — CID 131677717

IUPAC2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
SMILESc1cncc(OC2CSC3(C2)CN(Cc2ccncc2)C3)c1
InChIInChI=1S/C17H19N3OS/c1-2-15(9-19-5-1)21-16-8-17(22-11-16)12-20(13-17)10-14-3-6-18-7-4-14/h1-7,9,16H,8,10-13H2
InChIKeyDBFMQILGFVMAKL-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.62
Rot. Bonds4

About 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane

2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane (PubChem CID 131677717) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
PubChem CID131677717
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
SMILESc1cncc(OC2CSC3(C2)CN(Cc2ccncc2)C3)c1
InChIInChI=1S/C17H19N3OS/c1-2-15(9-19-5-1)21-16-8-17(22-11-16)12-20(13-17)10-14-3-6-18-7-4-14/h1-7,9,16H,8,10-13H2
InChIKeyDBFMQILGFVMAKL-UHFFFAOYSA-N
XLogP2.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-propan-2-ylpyrazol-4-yl)methyl]-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 133140271
(7S)-2-(furan-2-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 124799097
2-(furan-2-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 131663105
2-methyl-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 131677489
7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane
CID 131647519
(7R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 124810447
7-pyridin-3-yloxy-2-pyrimidin-2-yl-5-thia-2-azaspiro[3.4]octane
CID 133140244
7-pyridin-3-yloxy-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155824411
2-methylsulfonyl-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 131662162
2-phenyl-1-[(7R)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124790921
pyridin-3-yl-(7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131678193
(7S)-7-pyridin-3-yloxy-2-pyridin-3-ylsulfonyl-5-thia-2-azaspiro[3.4]octane
CID 124779774

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane (CID 131677717) is 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane is c1cncc(OC2CSC3(C2)CN(Cc2ccncc2)C3)c1.
What is the InChIKey of 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane?
The InChIKey is DBFMQILGFVMAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-15(9-19-5-1)21-16-8-17(22-11-16)12-20(13-17)10-14-3-6-18-7-4-14/h1-7,9,16H,8,10-13H2.
What are the key properties of 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane?
2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane has a molecular weight of 313.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 131677717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).