2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C23H22FN5O2 — CID 175061576

IUPAC2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1ncccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C23H22FN5O2/c24-23-19(5-3-12-25-23)8-11-22-27-20(17-31-22)16-30-21-9-6-18(7-10-21)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2
InChIKeyIEAHGLPWXYBMBB-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.57
Rot. Bonds10

About 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 175061576) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID175061576
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1ncccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1
InChIInChI=1S/C23H22FN5O2/c24-23-19(5-3-12-25-23)8-11-22-27-20(17-31-22)16-30-21-9-6-18(7-10-21)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2
InChIKeyIEAHGLPWXYBMBB-UHFFFAOYSA-N
XLogP4.57
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole with MolForge

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

Launch Full Analysis

Related Compounds

2-[(E)-2-(3-fluoro-2-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575697
2-[2-(2-chlorophenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 175067150
2-[(E)-2-pyridin-2-ylethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 142575792
3-fluoro-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzonitrile
CID 175067879
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 69423438
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69422665
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 11260158
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
CID 155093363
N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide
CID 175063422
2-[(E)-2-phenylethenyl]-4-[[4-[4-(triazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 22009756
pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
CID 173179824

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 175061576) is 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is Fc1ncccc1C=Cc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1.
What is the InChIKey of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is IEAHGLPWXYBMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c24-23-19(5-3-12-25-23)8-11-22-27-20(17-31-22)16-30-21-9-6-18(7-10-21)4-1-2-14-29-15-13-26-28-29/h3,5-13,15,17H,1-2,4,14,16H2.
What are the key properties of 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 419.46 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-3-pyridinyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 175061576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).