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

C13H18N2OS — CID 131647519

IUPAC7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane
SMILESCOC1CSC2(C1)CN(Cc1ccncc1)C2
InChIInChI=1S/C13H18N2OS/c1-16-12-6-13(17-8-12)9-15(10-13)7-11-2-4-14-5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyJUOCJKTWVXJCRC-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.79
Rot. Bonds3

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

7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane (PubChem CID 131647519) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane
PubChem CID131647519
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane
SMILESCOC1CSC2(C1)CN(Cc1ccncc1)C2
InChIInChI=1S/C13H18N2OS/c1-16-12-6-13(17-8-12)9-15(10-13)7-11-2-4-14-5-3-11/h2-5,12H,6-10H2,1H3
InChIKeyJUOCJKTWVXJCRC-UHFFFAOYSA-N
XLogP1.79
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(pyridin-4-ylmethyl)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octane
CID 131677717
(7R)-7-(oxan-4-ylmethoxy)-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane
CID 124788879
(7R)-7-(pyridin-4-ylmethoxy)-2-(1,3-thiazol-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane
CID 124911531
2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile
CID 133136200
7-[(6-methyl-2-pyridinyl)methoxy]-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155860683
2-[(3-methoxyphenyl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677497
(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839474
(7R)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895190
(7S)-2-ethylsulfonyl-7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 124895191
2-methoxy-1-[7-(pyridin-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131692469
7-[(3-fluoro-2-pyridinyl)oxy]-2-[(2-methoxy-3-pyridinyl)methyl]-5-thia-2-azaspiro[3.4]octane
CID 131646254
2-[(1-ethylpyrazol-4-yl)methyl]-7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 133140804

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane?
The IUPAC name of 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane (CID 131647519) is 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane.
What is the SMILES notation for 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane?
The canonical SMILES for 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane is COC1CSC2(C1)CN(Cc1ccncc1)C2.
What is the InChIKey of 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane?
The InChIKey is JUOCJKTWVXJCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-16-12-6-13(17-8-12)9-15(10-13)7-11-2-4-14-5-3-11/h2-5,12H,6-10H2,1H3.
What are the key properties of 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane?
7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane has a molecular weight of 250.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-(pyridin-4-ylmethyl)-5-thia-2-azaspiro[3.4]octane is sourced from PubChem (CID 131647519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).