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

C22H16F2N4OS2 — CID 168908675

IUPAC(5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(F)cc4F)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H16F2N4OS2/c1-12-6-8-19(30-12)17-11-29-28-21(25-17)20-14-4-2-3-5-16(14)26-27-22(20)31-18-9-7-13(23)10-15(18)24/h2-10,17H,11H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyHMRXIMQSTHKDQV-QGZVFWFLSA-N
MW454.53 g/mol
LogP5.45
Rot. Bonds4

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

(5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908675) has the molecular formula C22H16F2N4OS2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

Compound Name(5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908675
Molecular FormulaC22H16F2N4OS2
Molecular Weight454.53 g/mol
Exact Mass454.07
IUPAC Name(5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
SMILESCc1ccc([C@H]2CONC(c3c(Sc4ccc(F)cc4F)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H16F2N4OS2/c1-12-6-8-19(30-12)17-11-29-28-21(25-17)20-14-4-2-3-5-16(14)26-27-22(20)31-18-9-7-13(23)10-15(18)24/h2-10,17H,11H2,1H3,(H,25,28)/t17-/m1/s1
InChIKeyHMRXIMQSTHKDQV-QGZVFWFLSA-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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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The IUPAC name of (5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908675) is (5R)-3-[3-(2,4-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-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The canonical SMILES for (5R)-3-[3-(2,4-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)cc4F)nnc4ccccc34)=N2)s1.
What is the InChIKey of (5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is HMRXIMQSTHKDQV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H16F2N4OS2/c1-12-6-8-19(30-12)17-11-29-28-21(25-17)20-14-4-2-3-5-16(14)26-27-22(20)31-18-9-7-13(23)10-15(18)24/h2-10,17H,11H2,1H3,(H,25,28)/t17-/m1/s1.
What are the key properties of (5R)-3-[3-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(2,4-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-(2,4-difluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).