1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine

C24H23ClFN5O3S — CID 153221613

About 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine

1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine (PubChem CID 153221613) has the molecular formula C24H23ClFN5O3S and a molecular weight of 516.00 g/mol. Its IUPAC name is 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine
• PubChem CID: 153221613
• Molecular Formula: C24H23ClFN5O3S
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.12
• IUPAC Name: 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(Cl)c4)cnc3C)o2)c(F)c1
• InChI: InChI=1S/C24H23ClFN5O3S/c1-13(2)35(32,33)21-8-6-16(10-18(21)25)20-12-28-14(3)22(29-20)24-31-30-23(34-24)17-7-5-15(11-27-4)9-19(17)26/h5-10,12-13,27H,11H2,1-4H3
• InChIKey: WNTWEMJIBMNVJE-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 110.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine?

The IUPAC name of 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine (CID 153221613) is 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine?

The canonical SMILES for 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)c(Cl)c4)cnc3C)o2)c(F)c1.

What is the InChIKey of 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine?

The InChIKey is WNTWEMJIBMNVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O3S/c1-13(2)35(32,33)21-8-6-16(10-18(21)25)20-12-28-14(3)22(29-20)24-31-30-23(34-24)17-7-5-15(11-27-4)9-19(17)26/h5-10,12-13,27H,11H2,1-4H3.

What are the key properties of 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine?

1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine has a molecular weight of 516.00 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[6-(3-chloro-4-propan-2-ylsulfonylphenyl)-3-methylpyrazin-2-yl]-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 153221613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).