5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C22H22N6O3S — CID 59471689

IUPAC5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)cc1
InChIInChI=1S/C22H22N6O3S/c1-3-32(29,30)17-10-8-15(9-11-17)18-13-25-20(23)19(26-18)22-28-27-21(31-22)16-6-4-14(5-7-16)12-24-2/h4-11,13,24H,3,12H2,1-2H3,(H2,23,25)
InChIKeyKIVYDCGBFLLDJC-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.96
Rot. Bonds7

About 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 59471689) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
PubChem CID59471689
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
SMILESCCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)cc1
InChIInChI=1S/C22H22N6O3S/c1-3-32(29,30)17-10-8-15(9-11-17)18-13-25-20(23)19(26-18)22-28-27-21(31-22)16-6-4-14(5-7-16)12-24-2/h4-11,13,24H,3,12H2,1-2H3,(H2,23,25)
InChIKeyKIVYDCGBFLLDJC-UHFFFAOYSA-N
XLogP2.96
TPSA136.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The IUPAC name of 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 59471689) is 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.
What is the SMILES notation for 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The canonical SMILES for 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)cc1.
What is the InChIKey of 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
The InChIKey is KIVYDCGBFLLDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-3-32(29,30)17-10-8-15(9-11-17)18-13-25-20(23)19(26-18)22-28-27-21(31-22)16-6-4-14(5-7-16)12-24-2/h4-11,13,24H,3,12H2,1-2H3,(H2,23,25).
What are the key properties of 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?
5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 450.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylsulfonylphenyl)-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 59471689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).