2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile

C15H18N2OS — CID 133136200

IUPAC2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile
SMILESCOC1CSC2(C1)CN(Cc1ccccc1C#N)C2
InChIInChI=1S/C15H18N2OS/c1-18-14-6-15(19-9-14)10-17(11-15)8-13-5-3-2-4-12(13)7-16/h2-5,14H,6,8-11H2,1H3
InChIKeyKRPVKODOUBRCPL-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.26
Rot. Bonds3

About 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile

2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile (PubChem CID 133136200) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile
PubChem CID133136200
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile
SMILESCOC1CSC2(C1)CN(Cc1ccccc1C#N)C2
InChIInChI=1S/C15H18N2OS/c1-18-14-6-15(19-9-14)10-17(11-15)8-13-5-3-2-4-12(13)7-16/h2-5,14H,6,8-11H2,1H3
InChIKeyKRPVKODOUBRCPL-UHFFFAOYSA-N
XLogP2.26
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
7-[(3-fluoro-2-pyridinyl)oxy]-2-[(2-methoxy-3-pyridinyl)methyl]-5-thia-2-azaspiro[3.4]octane
CID 131646254
2-[(3-phenoxyazetidin-1-yl)methyl]benzonitrile
CID 77078575
(7R)-7-(pyridin-2-ylmethoxy)-2-(pyridin-2-ylmethyl)-5-thia-2-azaspiro[3.4]octane
CID 124798745
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)-pyrimidin-2-ylmethanone
CID 131647950
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
2-[(6-methyl-2-pyridinyl)methyl]-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octane
CID 131677258

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile?
The IUPAC name of 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile (CID 133136200) is 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile is COC1CSC2(C1)CN(Cc1ccccc1C#N)C2.
What is the InChIKey of 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile?
The InChIKey is KRPVKODOUBRCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-18-14-6-15(19-9-14)10-17(11-15)8-13-5-3-2-4-12(13)7-16/h2-5,14H,6,8-11H2,1H3.
What are the key properties of 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile?
2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile has a molecular weight of 274.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 133136200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).