(5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

C20H19FN4OS2 — CID 168908707

IUPAC(5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@@H]2CONC(c3c(Sc4ccc(F)cc4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H19FN4OS2/c1-11-4-9-17(27-11)16-10-26-25-19(22-16)18-12(2)13(3)23-24-20(18)28-15-7-5-14(21)6-8-15/h4-9,16H,10H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyPITXAJPQQNMEFX-INIZCTEOSA-N
MW414.53 g/mol
LogP4.78
Rot. Bonds4

About (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

(5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908707) has the molecular formula C20H19FN4OS2 and a molecular weight of 414.53 g/mol. Its IUPAC name is (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908707
Molecular FormulaC20H19FN4OS2
Molecular Weight414.53 g/mol
Exact Mass414.10
IUPAC Name(5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@@H]2CONC(c3c(Sc4ccc(F)cc4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H19FN4OS2/c1-11-4-9-17(27-11)16-10-26-25-19(22-16)18-12(2)13(3)23-24-20(18)28-15-7-5-14(21)6-8-15/h4-9,16H,10H2,1-3H3,(H,22,25)/t16-/m0/s1
InChIKeyPITXAJPQQNMEFX-INIZCTEOSA-N
XLogP4.78
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine with MolForge

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Related Compounds

CID 168908645
CID 168908645
CID 168908668
CID 168908668
CID 168908675
CID 168908675
CID 168908697
CID 168908697
CID 168908701
CID 168908701
CID 168908706
CID 168908706
CID 168908721
CID 168908721
CID 168908724
CID 168908724
CID 168908738
CID 168908738
CID 168908746
CID 168908746
CID 168908753
CID 168908753
CID 168908767
CID 168908767

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (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) is (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@@H]2CONC(c3c(Sc4ccc(F)cc4)nnc(C)c3C)=N2)s1.
What is the InChIKey of (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is PITXAJPQQNMEFX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19FN4OS2/c1-11-4-9-17(27-11)16-10-26-25-19(22-16)18-12(2)13(3)23-24-20(18)28-15-7-5-14(21)6-8-15/h4-9,16H,10H2,1-3H3,(H,22,25)/t16-/m0/s1.
What are the key properties of (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 414.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[3-(4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).