N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate

C69H79N15O9S3 — CID 159541131

About N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate

N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate (PubChem CID 159541131) has the molecular formula C69H79N15O9S3 and a molecular weight of 1358.69 g/mol. Its IUPAC name is N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate.

Molecular Properties

• Compound Name: N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate
• PubChem CID: 159541131
• Molecular Formula: C69H79N15O9S3
• Molecular Weight: 1358.69 g/mol
• Exact Mass: 1357.53
• IUPAC Name: N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate
• SMILES: CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc5c(c4)CCNC5)o3)n2)cc1.CNCc1cccc(-c2nnc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3C)o2)c1.Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1-c1nnc(-c2ccccc2)o1.O.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H24N6O3S.C24H25N5O2S.C21H18N4O3S.H2O.5H2/c1-14(2)34(31,32)19-7-5-15(6-8-19)20-13-27-22(25)21(28-20)24-30-29-23(33-24)17-3-4-18-12-26-10-9-16(18)11-17;1-15(2)32(30)20-10-8-18(9-11-20)21-14-26-16(3)22(27-21)24-29-28-23(31-24)19-7-5-6-17(12-19)13-25-4;1-14-19(21-25-24-20(28-21)16-8-4-3-5-9-16)23-18(12-22-14)17-10-6-7-15(11-17)13-29(2,26)27;;;;;;/h3-8,11,13-14,26H,9-10,12H2,1-2H3,(H2,25,27);5-12,14-15,25H,13H2,1-4H3;3-12H,13H2,1-2H3;1H2;5*1H
• InChIKey: CILZVNYNEUBSMM-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 361.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.69
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate?

The IUPAC name of N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate (CID 159541131) is N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate.

What is the SMILES notation for N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate?

The canonical SMILES for N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccc5c(c4)CCNC5)o3)n2)cc1.CNCc1cccc(-c2nnc(-c3nc(-c4ccc(S(=O)C(C)C)cc4)cnc3C)o2)c1.Cc1ncc(-c2cccc(CS(C)(=O)=O)c2)nc1-c1nnc(-c2ccccc2)o1.O.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate?

The InChIKey is CILZVNYNEUBSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S.C24H25N5O2S.C21H18N4O3S.H2O.5H2/c1-14(2)34(31,32)19-7-5-15(6-8-19)20-13-27-22(25)21(28-20)24-30-29-23(33-24)17-3-4-18-12-26-10-9-16(18)11-17;1-15(2)32(30)20-10-8-18(9-11-20)21-14-26-16(3)22(27-21)24-29-28-23(31-24)19-7-5-6-17(12-19)13-25-4;1-14-19(21-25-24-20(28-21)16-8-4-3-5-9-16)23-18(12-22-14)17-10-6-7-15(11-17)13-29(2,26)27;;;;;;/h3-8,11,13-14,26H,9-10,12H2,1-2H3,(H2,25,27);5-12,14-15,25H,13H2,1-4H3;3-12H,13H2,1-2H3;1H2;5*1H.

What are the key properties of N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate?

N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate has a molecular weight of 1358.69 g/mol, XLogP of 11.79, 17 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[3-[5-[3-methyl-6-(4-propan-2-ylsulfinylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine;2-[3-methyl-6-[3-(methylsulfonylmethyl)phenyl]pyrazin-2-yl]-5-phenyl-1,3,4-oxadiazole;molecular hydrogen;5-(4-propan-2-ylsulfonylphenyl)-3-[5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;hydrate is sourced from PubChem (CID 159541131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).