(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

C22H21F3N4OS2 — CID 168908724

IUPAC(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
SMILESCc1cc([C@@H]2CONC(c3c(Sc4cccc(C(F)(F)F)c4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C22H21F3N4OS2/c1-11-8-17(14(4)31-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)32-16-7-5-6-15(9-16)22(23,24)25/h5-9,18H,10H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyNPKAVTAKZUVPMC-SFHVURJKSA-N
MW478.57 g/mol
LogP5.96
Rot. Bonds4

About (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

(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 (PubChem CID 168908724) 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-[3-(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-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908724
Molecular FormulaC22H21F3N4OS2
Molecular Weight478.57 g/mol
Exact Mass478.11
IUPAC Name(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
SMILESCc1cc([C@@H]2CONC(c3c(Sc4cccc(C(F)(F)F)c4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C22H21F3N4OS2/c1-11-8-17(14(4)31-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)32-16-7-5-6-15(9-16)22(23,24)25/h5-9,18H,10H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyNPKAVTAKZUVPMC-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-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@@H]2CONC(c3c(Sc4cccc(C(F)(F)F)c4)nnc(C)c3C)=N2)c(C)s1.
What is the InChIKey of (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?
The InChIKey is NPKAVTAKZUVPMC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F3N4OS2/c1-11-8-17(14(4)31-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)32-16-7-5-6-15(9-16)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-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).