2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

C₁₄H₁₃FN₄O₂ — CID 106406953

About 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide

2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide (PubChem CID 106406953) has the molecular formula C₁₄H₁₃FN₄O₂ and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• PubChem CID: 106406953
• Molecular Formula: C₁₄H₁₃FN₄O₂
• Molecular Weight: 288.28 g/mol
• Exact Mass: 288.10
• IUPAC Name: 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
• SMILES: NCC#Cc1ccc(F)cc1C(=O)NCCc1ncon1
• InChI: InChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-6-16)12(8-11)14(20)17-7-5-13-18-9-21-19-13/h3-4,8-9H,5-7,16H2,(H,17,20)
• InChIKey: XFKCMCXRGMLNFD-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 94.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	288.28
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
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-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?

The IUPAC name of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide (CID 106406953) is 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide.

What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?

The canonical SMILES for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide is NCC#Cc1ccc(F)cc1C(=O)NCCc1ncon1.

What is the InChIKey of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?

The InChIKey is XFKCMCXRGMLNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O2/c15-11-4-3-10(2-1-6-16)12(8-11)14(20)17-7-5-13-18-9-21-19-13/h3-4,8-9H,5-7,16H2,(H,17,20).

What are the key properties of 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide?

2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide has a molecular weight of 288.28 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 106406953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106406953 — identifiers, structure, computed properties (public domain)

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