2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile

C22H18N6O3S — CID 59472199

IUPAC2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)c(C#N)c1
InChIInChI=1S/C22H18N6O3S/c1-13(2)32(29,30)16-8-9-17(15(10-16)11-23)18-12-25-20(24)19(26-18)22-28-27-21(31-22)14-6-4-3-5-7-14/h3-10,12-13H,1-2H3,(H2,24,25)
InChIKeyFEKZZWMSSOGOOP-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.50
Rot. Bonds5

About 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile

2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile (PubChem CID 59472199) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile
PubChem CID59472199
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)c(C#N)c1
InChIInChI=1S/C22H18N6O3S/c1-13(2)32(29,30)16-8-9-17(15(10-16)11-23)18-12-25-20(24)19(26-18)22-28-27-21(31-22)14-6-4-3-5-7-14/h3-10,12-13H,1-2H3,(H2,24,25)
InChIKeyFEKZZWMSSOGOOP-UHFFFAOYSA-N
XLogP3.50
TPSA148.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
The IUPAC name of 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile (CID 59472199) is 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile.
What is the SMILES notation for 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
The canonical SMILES for 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)o3)n2)c(C#N)c1.
What is the InChIKey of 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
The InChIKey is FEKZZWMSSOGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-13(2)32(29,30)16-8-9-17(15(10-16)11-23)18-12-25-20(24)19(26-18)22-28-27-21(31-22)14-6-4-3-5-7-14/h3-10,12-13H,1-2H3,(H2,24,25).
What are the key properties of 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile?
2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile has a molecular weight of 446.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-5-propan-2-ylsulfonylbenzonitrile is sourced from PubChem (CID 59472199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).