N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine

C23H23N5O3S — CID 122644850

About N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine

N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine (PubChem CID 122644850) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine
• PubChem CID: 122644850
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine
• SMILES: CNCc1cccc(-c2nnc(-c3cncc(-c4ccc(S(=O)(=O)C(C)C)cc4)n3)o2)c1
• InChI: InChI=1S/C23H23N5O3S/c1-15(2)32(29,30)19-9-7-17(8-10-19)20-13-25-14-21(26-20)23-28-27-22(31-23)18-6-4-5-16(11-18)12-24-3/h4-11,13-15,24H,12H2,1-3H3
• InChIKey: HJLKLDWFCMZGAU-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 110.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?

The IUPAC name of N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine (CID 122644850) is N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine.

What is the SMILES notation for N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?

The canonical SMILES for N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine is CNCc1cccc(-c2nnc(-c3cncc(-c4ccc(S(=O)(=O)C(C)C)cc4)n3)o2)c1.

What is the InChIKey of N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?

The InChIKey is HJLKLDWFCMZGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15(2)32(29,30)19-9-7-17(8-10-19)20-13-25-14-21(26-20)23-28-27-22(31-23)18-6-4-5-16(11-18)12-24-3/h4-11,13-15,24H,12H2,1-3H3.

What are the key properties of N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?

N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine has a molecular weight of 449.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[3-[5-[6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine is sourced from PubChem (CID 122644850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).