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

C23H17F3N4O2S2 — CID 168908769

IUPAC(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(OC(F)(F)F)cc4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C23H17F3N4O2S2/c1-13-6-11-19(33-13)18-12-31-30-21(27-18)20-16-4-2-3-5-17(16)28-29-22(20)34-15-9-7-14(8-10-15)32-23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeySVBZIUTXUJIWAW-GOSISDBHSA-N
MW502.54 g/mol
LogP6.07
Rot. Bonds5

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

(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908769) has the molecular formula C23H17F3N4O2S2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908769
Molecular FormulaC23H17F3N4O2S2
Molecular Weight502.54 g/mol
Exact Mass502.07
IUPAC Name(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(OC(F)(F)F)cc4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C23H17F3N4O2S2/c1-13-6-11-19(33-13)18-12-31-30-21(27-18)20-16-4-2-3-5-17(16)28-29-22(20)34-15-9-7-14(8-10-15)32-23(24,25)26/h2-11,18H,12H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeySVBZIUTXUJIWAW-GOSISDBHSA-N
XLogP6.07
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908675
3-[5,6-dimethyl-3-[3-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908697
(5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908701
(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908706
(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[5,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908758
(5S)-3-[5,6-dimethyl-3-[4-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908787
(5R)-5-(5-methylthiophen-2-yl)-3-[3-[3-(trifluoromethyl)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908793
(5R)-3-[3-(3-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908824
(5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908838
(5R)-5-(2,5-dimethylthiophen-3-yl)-3-[5,6-dimethyl-3-[3-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908872
(5S)-3-[5,6-dimethyl-3-[3-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 176622777

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908769) is (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@H]2CONC(c3c(Sc4ccc(OC(F)(F)F)cc4)nnc4ccccc34)=N2)s1.
What is the InChIKey of (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is SVBZIUTXUJIWAW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H17F3N4O2S2/c1-13-6-11-19(33-13)18-12-31-30-21(27-18)20-16-4-2-3-5-17(16)28-29-22(20)34-15-9-7-14(8-10-15)32-23(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-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 502.54 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-methylthiophen-2-yl)-3-[3-[4-(trifluoromethoxy)phenyl]sulfanylcinnolin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).