(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

C21H20F2N4OS2 — CID 168908767

IUPAC(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
SMILESCc1cc([C@H]2CONC(c3c(Sc4ccc(F)c(F)c4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C21H20F2N4OS2/c1-10-7-15(13(4)29-10)18-9-28-27-20(24-18)19-11(2)12(3)25-26-21(19)30-14-5-6-16(22)17(23)8-14/h5-8,18H,9H2,1-4H3,(H,24,27)/t18-/m1/s1
InChIKeyQOQCAJRCSLBZLK-GOSISDBHSA-N
MW446.55 g/mol
LogP5.22
Rot. Bonds4

About (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

(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 (PubChem CID 168908767) has the molecular formula C21H20F2N4OS2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168908767
Molecular FormulaC21H20F2N4OS2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name(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
SMILESCc1cc([C@H]2CONC(c3c(Sc4ccc(F)c(F)c4)nnc(C)c3C)=N2)c(C)s1
InChIInChI=1S/C21H20F2N4OS2/c1-10-7-15(13(4)29-10)18-9-28-27-20(24-18)19-11(2)12(3)25-26-21(19)30-14-5-6-16(22)17(23)8-14/h5-8,18H,9H2,1-4H3,(H,24,27)/t18-/m1/s1
InChIKeyQOQCAJRCSLBZLK-GOSISDBHSA-N
XLogP5.22
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@H]2CONC(c3c(Sc4ccc(F)c(F)c4)nnc(C)c3C)=N2)c(C)s1.
What is the InChIKey of (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?
The InChIKey is QOQCAJRCSLBZLK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F2N4OS2/c1-10-7-15(13(4)29-10)18-9-28-27-20(24-18)19-11(2)12(3)25-26-21(19)30-14-5-6-16(22)17(23)8-14/h5-8,18H,9H2,1-4H3,(H,24,27)/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.55 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168908767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).