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

C20H18ClFN4OS2 — CID 168908800

IUPAC(5R)-3-[3-(3-chloro-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)c(Cl)c4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H18ClFN4OS2/c1-10-4-7-17(28-10)16-9-27-26-19(23-16)18-11(2)12(3)24-25-20(18)29-13-5-6-15(22)14(21)8-13/h4-8,16H,9H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeySECBYOCCJMIHPC-MRXNPFEDSA-N
MW448.98 g/mol
LogP5.43
Rot. Bonds4

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

(5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908800) has the molecular formula C20H18ClFN4OS2 and a molecular weight of 448.98 g/mol. Its IUPAC name is (5R)-3-[3-(3-chloro-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(5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908800
Molecular FormulaC20H18ClFN4OS2
Molecular Weight448.98 g/mol
Exact Mass448.06
IUPAC Name(5R)-3-[3-(3-chloro-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)c(Cl)c4)nnc(C)c3C)=N2)s1
InChIInChI=1S/C20H18ClFN4OS2/c1-10-4-7-17(28-10)16-9-27-26-19(23-16)18-11(2)12(3)24-25-20(18)29-13-5-6-15(22)14(21)8-13/h4-8,16H,9H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeySECBYOCCJMIHPC-MRXNPFEDSA-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 (5R)-3-[3-(3-chloro-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 168908651
CID 168908651
CID 168908668
CID 168908668
CID 168908707
CID 168908707
CID 168908721
CID 168908721
CID 168908724
CID 168908724
CID 168908738
CID 168908738
CID 168908746
CID 168908746
CID 168908753
CID 168908753
CID 168908767
CID 168908767
CID 168908808
CID 168908808
CID 168908813
CID 168908813

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(3-chloro-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 (5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908800) is (5R)-3-[3-(3-chloro-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 (5R)-3-[3-(3-chloro-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 (5R)-3-[3-(3-chloro-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)c(Cl)c4)nnc(C)c3C)=N2)s1.
What is the InChIKey of (5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is SECBYOCCJMIHPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18ClFN4OS2/c1-10-4-7-17(28-10)16-9-27-26-19(23-16)18-11(2)12(3)24-25-20(18)29-13-5-6-15(22)14(21)8-13/h4-8,16H,9H2,1-3H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanyl-5,6-dimethylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(3-chloro-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 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 (5R)-3-[3-(3-chloro-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 168908800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).