3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole

C29H47N5O — CID 143388341

About 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole

3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 143388341) has the molecular formula C29H47N5O and a molecular weight of 481.73 g/mol. Its IUPAC name is 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole
• PubChem CID: 143388341
• Molecular Formula: C29H47N5O
• Molecular Weight: 481.73 g/mol
• Exact Mass: 481.38
• IUPAC Name: 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole
• SMILES: C=CC(C)(C)C.CC(C)c1nc(-c2ccc(N3CCN(CCC4CCN(C)CC4)CC3)cc2)no1
• InChI: InChI=1S/C23H35N5O.C6H12/c1-18(2)23-24-22(25-29-23)20-4-6-21(7-5-20)28-16-14-27(15-17-28)13-10-19-8-11-26(3)12-9-19;1-5-6(2,3)4/h4-7,18-19H,8-17H2,1-3H3;5H,1H2,2-4H3
• InChIKey: RINPHBQPZGFJBZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 48.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.73
LogP ≤ 5	5.93
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 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole?

The IUPAC name of 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 143388341) is 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole is C=CC(C)(C)C.CC(C)c1nc(-c2ccc(N3CCN(CCC4CCN(C)CC4)CC3)cc2)no1.

What is the InChIKey of 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole?

The InChIKey is RINPHBQPZGFJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O.C6H12/c1-18(2)23-24-22(25-29-23)20-4-6-21(7-5-20)28-16-14-27(15-17-28)13-10-19-8-11-26(3)12-9-19;1-5-6(2,3)4/h4-7,18-19H,8-17H2,1-3H3;5H,1H2,2-4H3.

What are the key properties of 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole?

3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 481.73 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbut-1-ene;3-[4-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperazin-1-yl]phenyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 143388341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).