5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C20H15F3N4OS — CID 24872559

IUPAC5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C20H15F3N4OS/c1-12-3-5-13(6-4-12)27-18(29)26(17(28)19(27)7-2-8-19)14-9-15(20(21,22)23)16(10-24)25-11-14/h3-6,9,11H,2,7-8H2,1H3
InChIKeyCHXONDHPHFFGNR-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.34
Rot. Bonds2

About 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 24872559) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID24872559
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESCc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1
InChIInChI=1S/C20H15F3N4OS/c1-12-3-5-13(6-4-12)27-18(29)26(17(28)19(27)7-2-8-19)14-9-15(20(21,22)23)16(10-24)25-11-14/h3-6,9,11H,2,7-8H2,1H3
InChIKeyCHXONDHPHFFGNR-UHFFFAOYSA-N
XLogP4.34
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.34
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

CID 24872560
CID 24872560
CID 86287624
CID 86287624
CID 130229379
CID 130229379
CID 130230029
CID 130230029
CID 86342609
CID 86342609
CID 86342610
CID 86342610
CID 59636138
CID 59636138
CID 137407708
CID 137407708
CID 147130613
CID 147130613
CID 2538326
CID 2538326
CID 86342611
CID 86342611
CID 164626252
CID 164626252

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The IUPAC name of 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 24872559) is 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is Cc1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1.
What is the InChIKey of 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
The InChIKey is CHXONDHPHFFGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-12-3-5-13(6-4-12)27-18(29)26(17(28)19(27)7-2-8-19)14-9-15(20(21,22)23)16(10-24)25-11-14/h3-6,9,11H,2,7-8H2,1H3.
What are the key properties of 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?
5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 416.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 24872559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).