(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

C20H18ClFN4OS2 — CID 168908645

IUPAC(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
SMILESCc1ccc([C@@H]2CONC(c3c(Sc4cccc(Cl)c4F)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H18ClFN4OS2/c1-10-7-8-15(28-10)14-9-27-26-19(23-14)17-11(2)12(3)24-25-20(17)29-16-6-4-5-13(21)18(16)22/h4-8,14H,9H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyALFWZZKWLWFRRY-AWEZNQCLSA-N
MW448.98 g/mol
LogP5.43
Rot. Bonds4

About (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

(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 (PubChem CID 168908645) has the molecular formula C20H18ClFN4OS2 and a molecular weight of 448.98 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168908645
Molecular FormulaC20H18ClFN4OS2
Molecular Weight448.98 g/mol
Exact Mass448.06
IUPAC Name(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
SMILESCc1ccc([C@@H]2CONC(c3c(Sc4cccc(Cl)c4F)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H18ClFN4OS2/c1-10-7-8-15(28-10)14-9-27-26-19(23-14)17-11(2)12(3)24-25-20(17)29-16-6-4-5-13(21)18(16)22/h4-8,14H,9H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyALFWZZKWLWFRRY-AWEZNQCLSA-N
XLogP5.43
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.98
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@@H]2CONC(c3c(Sc4cccc(Cl)c4F)nnc(C)c3C)=N2)s1.
What is the InChIKey of (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?
The InChIKey is ALFWZZKWLWFRRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18ClFN4OS2/c1-10-7-8-15(28-10)14-9-27-26-19(23-14)17-11(2)12(3)24-25-20(17)29-16-6-4-5-13(21)18(16)22/h4-8,14H,9H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.98 g/mol, XLogP of 5.43, 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-chloro-2-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 168908645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).