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

C22H16F2N4OS2 — CID 168908701

IUPAC(5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(F)c(F)c4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H16F2N4OS2/c1-12-6-9-19(30-12)18-11-29-28-21(25-18)20-14-4-2-3-5-17(14)26-27-22(20)31-13-7-8-15(23)16(24)10-13/h2-10,18H,11H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyHISKJRSOJHXYKW-GOSISDBHSA-N
MW454.53 g/mol
LogP5.45
Rot. Bonds4

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

(5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908701) has the molecular formula C22H16F2N4OS2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908701
Molecular FormulaC22H16F2N4OS2
Molecular Weight454.53 g/mol
Exact Mass454.07
IUPAC Name(5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(F)c(F)c4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H16F2N4OS2/c1-12-6-9-19(30-12)18-11-29-28-21(25-18)20-14-4-2-3-5-17(14)26-27-22(20)31-13-7-8-15(23)16(24)10-13/h2-10,18H,11H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyHISKJRSOJHXYKW-GOSISDBHSA-N
XLogP5.45
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 168908646
CID 168908646
CID 168908651
CID 168908651
CID 168908668
CID 168908668
CID 168908675
CID 168908675
CID 168908706
CID 168908706
CID 168908707
CID 168908707
CID 168908721
CID 168908721
CID 168908724
CID 168908724
CID 168908746
CID 168908746
CID 168908767
CID 168908767
CID 168908769
CID 168908769
CID 168908782
CID 168908782

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908701) is (5R)-3-[3-(3,4-difluorophenyl)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-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@H]2CONC(c3c(Sc4ccc(F)c(F)c4)nnc4ccccc34)=N2)s1.
What is the InChIKey of (5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is HISKJRSOJHXYKW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H16F2N4OS2/c1-12-6-9-19(30-12)18-11-29-28-21(25-18)20-14-4-2-3-5-17(14)26-27-22(20)31-13-7-8-15(23)16(24)10-13/h2-10,18H,11H2,1H3,(H,25,28)/t18-/m1/s1.
What are the key properties of (5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 454.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-(3,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).