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

C24H24ClN5O3S — CID 157382119

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

1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine (PubChem CID 157382119) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is 1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
• PubChem CID: 157382119
• Molecular Formula: C24H24ClN5O3S
• Molecular Weight: 498.01 g/mol
• Exact Mass: 497.13
• IUPAC Name: 1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)o2)c(Cl)c1
• InChI: InChI=1S/C24H24ClN5O3S/c1-14(2)34(31,32)18-8-6-17(7-9-18)21-13-27-15(3)22(28-21)24-30-29-23(33-24)19-10-5-16(12-26-4)11-20(19)25/h5-11,13-14,26H,12H2,1-4H3
• InChIKey: NWIYPXNAPJKNIQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 110.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.01
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine (CID 157382119) is 1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine.

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

The canonical SMILES for 1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)o2)c(Cl)c1.

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

The InChIKey is NWIYPXNAPJKNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c1-14(2)34(31,32)18-8-6-17(7-9-18)21-13-27-15(3)22(28-21)24-30-29-23(33-24)19-10-5-16(12-26-4)11-20(19)25/h5-11,13-14,26H,12H2,1-4H3.

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

1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine has a molecular weight of 498.01 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 157382119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).