3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H17FN4O6 — CID 17083354

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H17FN4O6/c21-13-2-4-14(5-3-13)28-10-17(26)22-7-8-23-19(27)20-24-18(25-31-20)12-1-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,26)(H,23,27)
InChIKeyOCEZPALCBGSJMY-UHFFFAOYSA-N
MW428.38 g/mol
LogP1.53
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083354) has the molecular formula C20H17FN4O6 and a molecular weight of 428.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083354
Molecular FormulaC20H17FN4O6
Molecular Weight428.38 g/mol
Exact Mass428.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C20H17FN4O6/c21-13-2-4-14(5-3-13)28-10-17(26)22-7-8-23-19(27)20-24-18(25-31-20)12-1-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,26)(H,23,27)
InChIKeyOCEZPALCBGSJMY-UHFFFAOYSA-N
XLogP1.53
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083354) is 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is OCEZPALCBGSJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O6/c21-13-2-4-14(5-3-13)28-10-17(26)22-7-8-23-19(27)20-24-18(25-31-20)12-1-6-15-16(9-12)30-11-29-15/h1-6,9H,7-8,10-11H2,(H,22,26)(H,23,27).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 428.38 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).