2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

C28H38N6O — CID 75131779

About 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 75131779) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• PubChem CID: 75131779
• Molecular Formula: C28H38N6O
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.31
• IUPAC Name: 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• SMILES: CC1=CC(CN2CCN(c3ccccc3)CC2)C(C(C)C)CC1Cc1nnc(-c2cncn2C)o1
• InChI: InChI=1S/C28H38N6O/c1-20(2)25-15-22(16-27-30-31-28(35-27)26-17-29-19-32(26)4)21(3)14-23(25)18-33-10-12-34(13-11-33)24-8-6-5-7-9-24/h5-9,14,17,19-20,22-23,25H,10-13,15-16,18H2,1-4H3
• InChIKey: MDYOLMXLCPZUIW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (CID 75131779) is 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is CC1=CC(CN2CCN(c3ccccc3)CC2)C(C(C)C)CC1Cc1nnc(-c2cncn2C)o1.

What is the InChIKey of 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The InChIKey is MDYOLMXLCPZUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-20(2)25-15-22(16-27-30-31-28(35-27)26-17-29-19-32(26)4)21(3)14-23(25)18-33-10-12-34(13-11-33)24-8-6-5-7-9-24/h5-9,14,17,19-20,22-23,25H,10-13,15-16,18H2,1-4H3.

What are the key properties of 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 474.65 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylimidazol-4-yl)-5-[[2-methyl-4-[(4-phenylpiperazin-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75131779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).