4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline

C22H21N5O2S — CID 167196720

IUPAC4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ncc(-c2ccc(S(=O)C(C)C)cc2)nc1-c1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C22H21N5O2S/c1-13(2)30(28)18-10-6-15(7-11-18)19-12-24-14(3)20(25-19)22-27-26-21(29-22)16-4-8-17(23)9-5-16/h4-13H,23H2,1-3H3
InChIKeySPOXIWSMXDQIDE-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.27
Rot. Bonds5

About 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline

4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 167196720) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID167196720
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ncc(-c2ccc(S(=O)C(C)C)cc2)nc1-c1nnc(-c2ccc(N)cc2)o1
InChIInChI=1S/C22H21N5O2S/c1-13(2)30(28)18-10-6-15(7-11-18)19-12-24-14(3)20(25-19)22-27-26-21(29-22)16-4-8-17(23)9-5-16/h4-13H,23H2,1-3H3
InChIKeySPOXIWSMXDQIDE-UHFFFAOYSA-N
XLogP4.27
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline (CID 167196720) is 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline is Cc1ncc(-c2ccc(S(=O)C(C)C)cc2)nc1-c1nnc(-c2ccc(N)cc2)o1.
What is the InChIKey of 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is SPOXIWSMXDQIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13(2)30(28)18-10-6-15(7-11-18)19-12-24-14(3)20(25-19)22-27-26-21(29-22)16-4-8-17(23)9-5-16/h4-13H,23H2,1-3H3.
What are the key properties of 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline?
4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 419.51 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 167196720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).