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

C22H27N5O3S2 — CID 162140189

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

N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen (PubChem CID 162140189) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen.

Molecular Properties

• Compound Name: N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen
• PubChem CID: 162140189
• Molecular Formula: C22H27N5O3S2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.16
• IUPAC Name: N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen
• SMILES: CNCc1csc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)o2)c1.[H][H].[H][H]
• InChI: InChI=1S/C22H23N5O3S2.2H2/c1-13(2)32(28,29)17-7-5-16(6-8-17)18-11-24-14(3)20(25-18)22-27-26-21(30-22)19-9-15(10-23-4)12-31-19;;/h5-9,11-13,23H,10H2,1-4H3;2*1H
• InChIKey: ZJVBUWDCKGQHMN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 110.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen (CID 162140189) is N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen.

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

The canonical SMILES for N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen is CNCc1csc(-c2nnc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3C)o2)c1.[H][H].[H][H].

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

The InChIKey is ZJVBUWDCKGQHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2.2H2/c1-13(2)32(28,29)17-7-5-16(6-8-17)18-11-24-14(3)20(25-18)22-27-26-21(30-22)19-9-15(10-23-4)12-31-19;;/h5-9,11-13,23H,10H2,1-4H3;2*1H.

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

N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen has a molecular weight of 473.62 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[5-[5-[3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-3-yl]methanamine;molecular hydrogen is sourced from PubChem (CID 162140189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).