2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide

C30H34FN3O3 — CID 159434390

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide

2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide (PubChem CID 159434390) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide
• PubChem CID: 159434390
• Molecular Formula: C30H34FN3O3
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide
• SMILES: CC(C)(C)c1cc(CC(=O)Nc2ccc(C#Cc3ccc(F)c(OCCN4CCCCC4)c3)cc2)no1
• InChI: InChI=1S/C30H34FN3O3/c1-30(2,3)28-20-25(33-37-28)21-29(35)32-24-12-9-22(10-13-24)7-8-23-11-14-26(31)27(19-23)36-18-17-34-15-5-4-6-16-34/h9-14,19-20H,4-6,15-18,21H2,1-3H3,(H,32,35)
• InChIKey: VYNZPDRPGJOHTK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide?

The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide (CID 159434390) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide.

What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide?

The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide is CC(C)(C)c1cc(CC(=O)Nc2ccc(C#Cc3ccc(F)c(OCCN4CCCCC4)c3)cc2)no1.

What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide?

The InChIKey is VYNZPDRPGJOHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-30(2,3)28-20-25(33-37-28)21-29(35)32-24-12-9-22(10-13-24)7-8-23-11-14-26(31)27(19-23)36-18-17-34-15-5-4-6-16-34/h9-14,19-20H,4-6,15-18,21H2,1-3H3,(H,32,35).

What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide?

2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide has a molecular weight of 503.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-[2-[4-fluoro-3-(2-piperidin-1-ylethoxy)phenyl]ethynyl]phenyl]acetamide is sourced from PubChem (CID 159434390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).