3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide

C24H31N7O2 — CID 55931412

About 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide

3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide (PubChem CID 55931412) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
• PubChem CID: 55931412
• Molecular Formula: C24H31N7O2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.25
• IUPAC Name: 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide
• SMILES: CC(C)c1ccc(-c2noc(CCC(=O)NCCN3CCN(c4ncccn4)CC3)n2)cc1
• InChI: InChI=1S/C24H31N7O2/c1-18(2)19-4-6-20(7-5-19)23-28-22(33-29-23)9-8-21(32)25-12-13-30-14-16-31(17-15-30)24-26-10-3-11-27-24/h3-7,10-11,18H,8-9,12-17H2,1-2H3,(H,25,32)
• InChIKey: OVTRHRLLJYIHEB-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 100.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?

The IUPAC name of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide (CID 55931412) is 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide.

What is the SMILES notation for 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?

The canonical SMILES for 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide is CC(C)c1ccc(-c2noc(CCC(=O)NCCN3CCN(c4ncccn4)CC3)n2)cc1.

What is the InChIKey of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?

The InChIKey is OVTRHRLLJYIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-18(2)19-4-6-20(7-5-19)23-28-22(33-29-23)9-8-21(32)25-12-13-30-14-16-31(17-15-30)24-26-10-3-11-27-24/h3-7,10-11,18H,8-9,12-17H2,1-2H3,(H,25,32).

What are the key properties of 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide?

3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide has a molecular weight of 449.56 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]propanamide is sourced from PubChem (CID 55931412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).