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

C22H17FN4OS2 — CID 168908838

IUPAC(5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(F)cc4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H17FN4OS2/c1-13-6-11-19(29-13)18-12-28-27-21(24-18)20-16-4-2-3-5-17(16)25-26-22(20)30-15-9-7-14(23)8-10-15/h2-11,18H,12H2,1H3,(H,24,27)/t18-/m1/s1
InChIKeySEVXVUDFWVOGLU-GOSISDBHSA-N
MW436.54 g/mol
LogP5.31
Rot. Bonds4

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

(5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908838) has the molecular formula C22H17FN4OS2 and a molecular weight of 436.54 g/mol. Its IUPAC name is (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908838
Molecular FormulaC22H17FN4OS2
Molecular Weight436.54 g/mol
Exact Mass436.08
IUPAC Name(5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(F)cc4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H17FN4OS2/c1-13-6-11-19(29-13)18-12-28-27-21(24-18)20-16-4-2-3-5-17(16)25-26-22(20)30-15-9-7-14(23)8-10-15/h2-11,18H,12H2,1H3,(H,24,27)/t18-/m1/s1
InChIKeySEVXVUDFWVOGLU-GOSISDBHSA-N
XLogP5.31
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908838) is (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.
What is the SMILES notation for (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@H]2CONC(c3c(Sc4ccc(F)cc4)nnc4ccccc34)=N2)s1.
What is the InChIKey of (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is SEVXVUDFWVOGLU-GOSISDBHSA-N. The full InChI is InChI=1S/C22H17FN4OS2/c1-13-6-11-19(29-13)18-12-28-27-21(24-18)20-16-4-2-3-5-17(16)25-26-22(20)30-15-9-7-14(23)8-10-15/h2-11,18H,12H2,1H3,(H,24,27)/t18-/m1/s1.
What are the key properties of (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 436.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-(4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).