2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile

C17H23N3S — CID 102850542

IUPAC2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCCC3(CCCNC3)C2)c1C#N
InChIInChI=1S/C17H23N3S/c1-21-16-6-2-5-15(14(16)11-18)20-10-4-8-17(13-20)7-3-9-19-12-17/h2,5-6,19H,3-4,7-10,12-13H2,1H3
InChIKeyZZAUXFSHVBRAHJ-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.25
Rot. Bonds2

About 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile

2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile (PubChem CID 102850542) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile
PubChem CID102850542
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCCC3(CCCNC3)C2)c1C#N
InChIInChI=1S/C17H23N3S/c1-21-16-6-2-5-15(14(16)11-18)20-10-4-8-17(13-20)7-3-9-19-12-17/h2,5-6,19H,3-4,7-10,12-13H2,1H3
InChIKeyZZAUXFSHVBRAHJ-UHFFFAOYSA-N
XLogP3.25
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile
CID 112740359
2-(3,3-dimethylpiperidin-1-yl)-6-fluorobenzonitrile
CID 78957669
2-(4-ethylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 113385525
10-(2-methylsulfanylphenyl)-6,10-diazaspiro[4.6]undecane
CID 107646279
2-(8-azaspiro[4.5]decan-8-yl)-6-fluorobenzonitrile
CID 78997474
2-[(3-methylpyrrolidin-3-yl)amino]-6-methylsulfanylbenzonitrile
CID 107425517
2-(2,8-diazaspiro[5.5]undecan-2-yl)-5-fluorobenzamide
CID 102850753
2-(2,8-diazaspiro[5.5]undecan-2-yl)-4-methylbenzamide
CID 102850523
2-(2,3-dimethylphenyl)-2,7-diazaspiro[4.4]nonane
CID 117028706
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 114797609
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylsulfanylbenzonitrile
CID 114524382
2-(3-methoxy-4-methylpiperidin-1-yl)-6-methylsulfanylbenzonitrile
CID 102957735

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile (CID 102850542) is 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile is CSc1cccc(N2CCCC3(CCCNC3)C2)c1C#N.
What is the InChIKey of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile?
The InChIKey is ZZAUXFSHVBRAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-21-16-6-2-5-15(14(16)11-18)20-10-4-8-17(13-20)7-3-9-19-12-17/h2,5-6,19H,3-4,7-10,12-13H2,1H3.
What are the key properties of 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile?
2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile has a molecular weight of 301.46 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-diazaspiro[5.5]undecan-2-yl)-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 102850542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).