2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C25H32N4O3 — CID 51620116

About 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 51620116) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• PubChem CID: 51620116
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
• SMILES: COc1cc(C)c(CN2CCN([C@@H](C)c3nnc(-c4ccc(C)cc4)o3)CC2)cc1OC
• InChI: InChI=1S/C25H32N4O3/c1-17-6-8-20(9-7-17)25-27-26-24(32-25)19(3)29-12-10-28(11-13-29)16-21-15-23(31-5)22(30-4)14-18(21)2/h6-9,14-15,19H,10-13,16H2,1-5H3/t19-/m0/s1
• InChIKey: WMJJHHXTFKLDNH-IBGZPJMESA-N
• XLogP: 4.25
• TPSA: 63.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 51620116) is 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is COc1cc(C)c(CN2CCN([C@@H](C)c3nnc(-c4ccc(C)cc4)o3)CC2)cc1OC.

What is the InChIKey of 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

The InChIKey is WMJJHHXTFKLDNH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17-6-8-20(9-7-17)25-27-26-24(32-25)19(3)29-12-10-28(11-13-29)16-21-15-23(31-5)22(30-4)14-18(21)2/h6-9,14-15,19H,10-13,16H2,1-5H3/t19-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?

2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 436.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51620116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).