(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

C23H17F3N4OS2 — CID 168908706

IUPAC(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(C(F)(F)F)cc4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C23H17F3N4OS2/c1-13-6-11-19(32-13)18-12-31-30-21(27-18)20-16-4-2-3-5-17(16)28-29-22(20)33-15-9-7-14(8-10-15)23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyBZKMVAATFSLBHU-GOSISDBHSA-N
MW486.54 g/mol
LogP6.19
Rot. Bonds4

About (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine

(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908706) has the molecular formula C23H17F3N4OS2 and a molecular weight of 486.54 g/mol. Its IUPAC name is (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908706
Molecular FormulaC23H17F3N4OS2
Molecular Weight486.54 g/mol
Exact Mass486.08
IUPAC Name(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(C(F)(F)F)cc4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C23H17F3N4OS2/c1-13-6-11-19(32-13)18-12-31-30-21(27-18)20-16-4-2-3-5-17(16)28-29-22(20)33-15-9-7-14(8-10-15)23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyBZKMVAATFSLBHU-GOSISDBHSA-N
XLogP6.19
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908646
(5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908651
(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[5,6-dimethyl-3-[4-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908668
(5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908675
(5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908701
(5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908707
(5R)-3-[3-(3-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908721
(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908724
(5R)-3-[3-(2,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908746
(5S)-3-[3-(3,4-difluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908767
(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908769
(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908793

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908706) is (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@H]2CONC(c3c(Sc4ccc(C(F)(F)F)cc4)nnc4ccccc34)=N2)s1.
What is the InChIKey of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is BZKMVAATFSLBHU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H17F3N4OS2/c1-13-6-11-19(32-13)18-12-31-30-21(27-18)20-16-4-2-3-5-17(16)28-29-22(20)33-15-9-7-14(8-10-15)23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1.
What are the key properties of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 486.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).