(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

C22H21F3N4OS2 — CID 168908668

IUPAC(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
SMILESCc1cc([C@@H]2CONC(c3c(Sc4ccc(C(F)(F)F)cc4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C22H21F3N4OS2/c1-11-9-17(14(4)31-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)32-16-7-5-15(6-8-16)22(23,24)25/h5-9,18H,10H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyLQFORDKRFNZHHV-SFHVURJKSA-N
MW478.57 g/mol
LogP5.96
Rot. Bonds4

About (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

(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 (PubChem CID 168908668) has the molecular formula C22H21F3N4OS2 and a molecular weight of 478.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168908668
Molecular FormulaC22H21F3N4OS2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name(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
SMILESCc1cc([C@@H]2CONC(c3c(Sc4ccc(C(F)(F)F)cc4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C22H21F3N4OS2/c1-11-9-17(14(4)31-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)32-16-7-5-15(6-8-16)22(23,24)25/h5-9,18H,10H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyLQFORDKRFNZHHV-SFHVURJKSA-N
XLogP5.96
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(5S)-3-[3-(3-chloro-2-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908645
(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
(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-(3-chloro-2-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908738
(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
3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(2,5-dimethylthiophen-3-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
CID 168908753
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@@H]2CONC(c3c(Sc4ccc(C(F)(F)F)cc4)nnc(C)c3C)=N2)c(C)s1.
What is the InChIKey of (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?
The InChIKey is LQFORDKRFNZHHV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F3N4OS2/c1-11-9-17(14(4)31-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)32-16-7-5-15(6-8-16)22(23,24)25/h5-9,18H,10H2,1-4H3,(H,26,29)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.57 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168908668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).