1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one

C25H33N7O2 — CID 162033773

About 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one

1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one (PubChem CID 162033773) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one
• PubChem CID: 162033773
• Molecular Formula: C25H33N7O2
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.27
• IUPAC Name: 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(c2cnc(C)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)C[C@@H]1C(C)C
• InChI: InChI=1S/C25H33N7O2/c1-6-22(33)32-12-11-31(15-20(32)16(2)3)21-14-27-17(4)23(28-21)25-30-29-24(34-25)19-9-7-18(8-10-19)13-26-5/h7-10,14,16,20,26H,6,11-13,15H2,1-5H3/t20-/m1/s1
• InChIKey: XAQLHBLXYGJILK-HXUWFJFHSA-N
• XLogP: 3.30
• TPSA: 100.28 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	463.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?

The IUPAC name of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one (CID 162033773) is 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cnc(C)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)C[C@@H]1C(C)C.

What is the InChIKey of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?

The InChIKey is XAQLHBLXYGJILK-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-6-22(33)32-12-11-31(15-20(32)16(2)3)21-14-27-17(4)23(28-21)25-30-29-24(34-25)19-9-7-18(8-10-19)13-26-5/h7-10,14,16,20,26H,6,11-13,15H2,1-5H3/t20-/m1/s1.

What are the key properties of 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one?

1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one has a molecular weight of 463.59 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-[5-methyl-6-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-propan-2-ylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 162033773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).