2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

C30H39N5O — CID 38030723

About 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 38030723) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• PubChem CID: 38030723
• Molecular Formula: C30H39N5O
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.32
• IUPAC Name: 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole
• SMILES: CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1
• InChI: InChI=1S/C30H39N5O/c1-21(2)27-18-25(19-29-32-33-30(36-29)24-10-8-22(3)9-11-24)23(4)17-26(27)20-34-13-15-35(16-14-34)28-7-5-6-12-31-28/h5-12,17,21,25-27H,13-16,18-20H2,1-4H3/t25-,26-,27-/m0/s1
• InChIKey: DSWSPJOWAXVTOY-QKDODKLFSA-N
• XLogP: 5.66
• TPSA: 58.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole (CID 38030723) is 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1.

What is the InChIKey of 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

The InChIKey is DSWSPJOWAXVTOY-QKDODKLFSA-N. The full InChI is InChI=1S/C30H39N5O/c1-21(2)27-18-25(19-29-32-33-30(36-29)24-10-8-22(3)9-11-24)23(4)17-26(27)20-34-13-15-35(16-14-34)28-7-5-6-12-31-28/h5-12,17,21,25-27H,13-16,18-20H2,1-4H3/t25-,26-,27-/m0/s1.

What are the key properties of 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole?

2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 485.68 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-5-[[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]cyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 38030723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).