2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide

C26H29FN4O5 — CID 50757756

About 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide

2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide (PubChem CID 50757756) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide
• PubChem CID: 50757756
• Molecular Formula: C26H29FN4O5
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.21
• IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide
• SMILES: O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)NCCCN1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H29FN4O5/c27-20-3-5-22(6-4-20)31-12-10-30(11-13-31)9-1-8-28-26(32)17-33-16-21-15-24(36-29-21)19-2-7-23-25(14-19)35-18-34-23/h2-7,14-15H,1,8-13,16-18H2,(H,28,32)
• InChIKey: JGVCHODVYVDODD-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 89.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide?

The IUPAC name of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide (CID 50757756) is 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide.

What is the SMILES notation for 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide?

The canonical SMILES for 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide is O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)NCCCN1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide?

The InChIKey is JGVCHODVYVDODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c27-20-3-5-22(6-4-20)31-12-10-30(11-13-31)9-1-8-28-26(32)17-33-16-21-15-24(36-29-21)19-2-7-23-25(14-19)35-18-34-23/h2-7,14-15H,1,8-13,16-18H2,(H,28,32).

What are the key properties of 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide?

2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide has a molecular weight of 496.54 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methoxy]-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 50757756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).