(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

C22H21F3N4O2S2 — CID 168908758

IUPAC(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
SMILESCc1cc([C@@H]2CONC(c3c(Sc4ccc(OC(F)(F)F)cc4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C22H21F3N4O2S2/c1-11-9-17(14(4)32-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)33-16-7-5-15(6-8-16)31-22(23,24)25/h5-9,18H,10H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyRTNMYUFHLCMSNI-SFHVURJKSA-N
MW494.56 g/mol
LogP5.84
Rot. Bonds5

About (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

(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 (PubChem CID 168908758) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168908758
Molecular FormulaC22H21F3N4O2S2
Molecular Weight494.56 g/mol
Exact Mass494.11
IUPAC Name(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
SMILESCc1cc([C@@H]2CONC(c3c(Sc4ccc(OC(F)(F)F)cc4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C22H21F3N4O2S2/c1-11-9-17(14(4)32-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)33-16-7-5-15(6-8-16)31-22(23,24)25/h5-9,18H,10H2,1-4H3,(H,26,29)/t18-/m0/s1
InChIKeyRTNMYUFHLCMSNI-SFHVURJKSA-N
XLogP5.84
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

CID 168908646
CID 168908646
CID 168908668
CID 168908668
CID 168908697
CID 168908697
CID 168908724
CID 168908724
CID 168908746
CID 168908746
CID 168908767
CID 168908767
CID 168908769
CID 168908769
CID 168908787
CID 168908787
CID 168908872
CID 168908872
CID 176622777
CID 176622777
CID 168908641
CID 168908641
CID 168908676
CID 168908676

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@@H]2CONC(c3c(Sc4ccc(OC(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-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is RTNMYUFHLCMSNI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-11-9-17(14(4)32-11)18-10-30-29-20(26-18)19-12(2)13(3)27-28-21(19)33-16-7-5-15(6-8-16)31-22(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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 494.56 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(trifluoromethoxy)phenyl]sulfanylpyridazin-4-yl]-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).