2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

C24H30N4O2+2 — CID 9127251

About 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 9127251) has the molecular formula C24H30N4O2+2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
• PubChem CID: 9127251
• Molecular Formula: C24H30N4O2+2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.24
• IUPAC Name: 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
• SMILES: Cc1cccc(-c2nnc([C@H](C)[NH+]3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)o2)c1
• InChI: InChI=1S/C24H28N4O2/c1-17-4-3-5-21(14-17)24-26-25-23(30-24)18(2)28-11-9-27(10-12-28)16-19-6-7-22-20(15-19)8-13-29-22/h3-7,14-15,18H,8-13,16H2,1-2H3/p+2/t18-/m0/s1
• InChIKey: DNRGESFYEWAYDL-SFHVURJKSA-P
• XLogP: 1.02
• TPSA: 57.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?

The IUPAC name of 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 9127251) is 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc([C@H](C)[NH+]3CC[NH+](Cc4ccc5c(c4)CCO5)CC3)o2)c1.

What is the InChIKey of 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?

The InChIKey is DNRGESFYEWAYDL-SFHVURJKSA-P. The full InChI is InChI=1S/C24H28N4O2/c1-17-4-3-5-21(14-17)24-26-25-23(30-24)18(2)28-11-9-27(10-12-28)16-19-6-7-22-20(15-19)8-13-29-22/h3-7,14-15,18H,8-13,16H2,1-2H3/p+2/t18-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?

2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 406.53 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]ethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9127251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).