2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

C23H24N4O3S — CID 66901875

IUPAC2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCCSc1ncccc1C(=O)N1CCC2(CC1)CN(Cc1ccccc1C#N)C(=O)O2
InChIInChI=1S/C23H24N4O3S/c1-2-31-20-19(8-5-11-25-20)21(28)26-12-9-23(10-13-26)16-27(22(29)30-23)15-18-7-4-3-6-17(18)14-24/h3-8,11H,2,9-10,12-13,15-16H2,1H3
InChIKeyRKLBHIVGPXTPGE-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.69
Rot. Bonds5

About 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile

2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (PubChem CID 66901875) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
PubChem CID66901875
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
SMILESCCSc1ncccc1C(=O)N1CCC2(CC1)CN(Cc1ccccc1C#N)C(=O)O2
InChIInChI=1S/C23H24N4O3S/c1-2-31-20-19(8-5-11-25-20)21(28)26-12-9-23(10-13-26)16-27(22(29)30-23)15-18-7-4-3-6-17(18)14-24/h3-8,11H,2,9-10,12-13,15-16H2,1H3
InChIKeyRKLBHIVGPXTPGE-UHFFFAOYSA-N
XLogP3.69
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile (CID 66901875) is 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is CCSc1ncccc1C(=O)N1CCC2(CC1)CN(Cc1ccccc1C#N)C(=O)O2.
What is the InChIKey of 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
The InChIKey is RKLBHIVGPXTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-2-31-20-19(8-5-11-25-20)21(28)26-12-9-23(10-13-26)16-27(22(29)30-23)15-18-7-4-3-6-17(18)14-24/h3-8,11H,2,9-10,12-13,15-16H2,1H3.
What are the key properties of 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile?
2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile has a molecular weight of 436.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 66901875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).