2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole

C21H20N4O3S2 — CID 90736284

IUPAC2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)o2)s1
InChIInChI=1S/C21H20N4O3S2/c1-12(2)30(26,27)16-8-6-15(7-9-16)17-11-22-14(4)19(23-17)21-25-24-20(28-21)18-10-5-13(3)29-18/h5-12H,1-4H3
InChIKeyXYZQAZOABXHZQN-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.72
Rot. Bonds5

About 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole

2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole (PubChem CID 90736284) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
PubChem CID90736284
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)o2)s1
InChIInChI=1S/C21H20N4O3S2/c1-12(2)30(26,27)16-8-6-15(7-9-16)17-11-22-14(4)19(23-17)21-25-24-20(28-21)18-10-5-13(3)29-18/h5-12H,1-4H3
InChIKeyXYZQAZOABXHZQN-UHFFFAOYSA-N
XLogP4.72
TPSA98.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole (CID 90736284) is 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)o2)s1.
What is the InChIKey of 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
The InChIKey is XYZQAZOABXHZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-12(2)30(26,27)16-8-6-15(7-9-16)17-11-22-14(4)19(23-17)21-25-24-20(28-21)18-10-5-13(3)29-18/h5-12H,1-4H3.
What are the key properties of 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole?
2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole has a molecular weight of 440.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 90736284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).