1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen

C26H28FN5O4S — CID 160847327

About 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen

1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen (PubChem CID 160847327) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
• PubChem CID: 160847327
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3C)o2)c(F)c1.[H][H]
• InChI: InChI=1S/C26H26FN5O4S.H2/c1-16-24(26-32-31-25(36-26)21-8-3-17(14-28-2)13-22(21)27)30-23(15-29-16)18-4-6-19(7-5-18)37(33,34)20-9-11-35-12-10-20;/h3-8,13,15,20,28H,9-12,14H2,1-2H3;1H
• InChIKey: SIUREWUUKWOYJY-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 120.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The IUPAC name of 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen (CID 160847327) is 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen.

What is the SMILES notation for 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The canonical SMILES for 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3C)o2)c(F)c1.[H][H].

What is the InChIKey of 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

The InChIKey is SIUREWUUKWOYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S.H2/c1-16-24(26-32-31-25(36-26)21-8-3-17(14-28-2)13-22(21)27)30-23(15-29-16)18-4-6-19(7-5-18)37(33,34)20-9-11-35-12-10-20;/h3-8,13,15,20,28H,9-12,14H2,1-2H3;1H.

What are the key properties of 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen?

1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen has a molecular weight of 525.61 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[5-[3-methyl-6-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;molecular hydrogen is sourced from PubChem (CID 160847327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).