4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

C15H12F3N3O2S — CID 146065706

IUPAC4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]12CCOC2
InChIInChI=1S/C15H12F3N3O2S/c1-20-13(24)21(12(22)14(20)4-5-23-8-14)10-3-2-9(7-19)11(6-10)15(16,17)18/h2-3,6H,4-5,8H2,1H3/t14-/m1/s1
InChIKeyXPDVJKARKPCWNW-CQSZACIVSA-N
MW355.34 g/mol
LogP2.30
Rot. Bonds1

About 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 146065706) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID146065706
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]12CCOC2
InChIInChI=1S/C15H12F3N3O2S/c1-20-13(24)21(12(22)14(20)4-5-23-8-14)10-3-2-9(7-19)11(6-10)15(16,17)18/h2-3,6H,4-5,8H2,1H3/t14-/m1/s1
InChIKeyXPDVJKARKPCWNW-CQSZACIVSA-N
XLogP2.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
4-[(4R)-4-(bromomethyl)-3,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 102002891
4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 15345500
4-[5-[4-(methylaminomethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 86609861
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 146597864
4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 162554378
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-deuterio-N-methylbenzamide
CID 71604205

Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 146065706) is 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is CN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]12CCOC2.
What is the InChIKey of 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XPDVJKARKPCWNW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c1-20-13(24)21(12(22)14(20)4-5-23-8-14)10-3-2-9(7-19)11(6-10)15(16,17)18/h2-3,6H,4-5,8H2,1H3/t14-/m1/s1.
What are the key properties of 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 355.34 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-1-methyl-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 146065706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).