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

C22H16ClFN4OS2 — CID 168908651

IUPAC(5R)-3-[3-(3-chloro-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)c(Cl)c4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H16ClFN4OS2/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)31-13-7-8-16(24)15(23)10-13/h2-10,18H,11H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyHEKFZQWBOKSDMB-GOSISDBHSA-N
MW470.98 g/mol
LogP5.97
Rot. Bonds4

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

(5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908651) has the molecular formula C22H16ClFN4OS2 and a molecular weight of 470.98 g/mol. Its IUPAC name is (5R)-3-[3-(3-chloro-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-(3-chloro-4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
PubChem CID168908651
Molecular FormulaC22H16ClFN4OS2
Molecular Weight470.98 g/mol
Exact Mass470.04
IUPAC Name(5R)-3-[3-(3-chloro-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)c(Cl)c4)nnc4ccccc34)=N2)s1
InChIInChI=1S/C22H16ClFN4OS2/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)31-13-7-8-16(24)15(23)10-13/h2-10,18H,11H2,1H3,(H,25,28)/t18-/m1/s1
InChIKeyHEKFZQWBOKSDMB-GOSISDBHSA-N
XLogP5.97
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.98
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 168908645
CID 168908645
CID 168908675
CID 168908675
CID 168908701
CID 168908701
CID 168908706
CID 168908706
CID 168908737
CID 168908737
CID 168908738
CID 168908738
CID 168908740
CID 168908740
CID 168908753
CID 168908753
CID 168908793
CID 168908793
CID 168908800
CID 168908800
CID 168908824
CID 168908824
CID 168908837
CID 168908837

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(3-chloro-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-(3-chloro-4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908651) is (5R)-3-[3-(3-chloro-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-(3-chloro-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-(3-chloro-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)c(Cl)c4)nnc4ccccc34)=N2)s1.
What is the InChIKey of (5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
The InChIKey is HEKFZQWBOKSDMB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H16ClFN4OS2/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)31-13-7-8-16(24)15(23)10-13/h2-10,18H,11H2,1H3,(H,25,28)/t18-/m1/s1.
What are the key properties of (5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?
(5R)-3-[3-(3-chloro-4-fluorophenyl)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 470.98 g/mol, XLogP of 5.97, 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)sulfanylcinnolin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).