4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

C22H19F3N4OS — CID 162554378

IUPAC4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC(N)C3)cc1
InChIInChI=1S/C22H19F3N4OS/c1-13-2-5-16(6-3-13)29-20(31)28(19(30)21(29)9-8-15(27)11-21)17-7-4-14(12-26)18(10-17)22(23,24)25/h2-7,10,15H,8-9,11,27H2,1H3
InChIKeyMECWYVBZRLBTSN-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.27
Rot. Bonds2

About 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile

4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162554378) has the molecular formula C22H19F3N4OS and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID162554378
Molecular FormulaC22H19F3N4OS
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC(N)C3)cc1
InChIInChI=1S/C22H19F3N4OS/c1-13-2-5-16(6-3-13)29-20(31)28(19(30)21(29)9-8-15(27)11-21)17-7-4-14(12-26)18(10-17)22(23,24)25/h2-7,10,15H,8-9,11,27H2,1H3
InChIKeyMECWYVBZRLBTSN-UHFFFAOYSA-N
XLogP4.27
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[8-oxo-5-(4-phenylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 15952783
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-piperidin-4-yloxyphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 134164363
(E)-3-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]prop-2-enamide
CID 15952994
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-[8-methyl-2-methylidene-1-(4-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 139310295
4-[4-methyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 46889872
4-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[1-[4-(3-cyanopropyl)phenyl]-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 25267778
4-[5-[4-(aminomethyl)-3-fluorophenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 146597864
4-[4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 15951523

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile (CID 162554378) is 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC(N)C3)cc1.
What is the InChIKey of 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MECWYVBZRLBTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4OS/c1-13-2-5-16(6-3-13)29-20(31)28(19(30)21(29)9-8-15(27)11-21)17-7-4-14(12-26)18(10-17)22(23,24)25/h2-7,10,15H,8-9,11,27H2,1H3.
What are the key properties of 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 444.48 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162554378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).