3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol

C23H26N4O3 — CID 166762239

About 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol

3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol (PubChem CID 166762239) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol
• PubChem CID: 166762239
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol
• SMILES: CCc1nccn1Cc1cc(-c2ccc(C#CC3CN(CC(O)CO)C3)cc2)on1
• InChI: InChI=1S/C23H26N4O3/c1-2-23-24-9-10-27(23)14-20-11-22(30-25-20)19-7-5-17(6-8-19)3-4-18-12-26(13-18)15-21(29)16-28/h5-11,18,21,28-29H,2,12-16H2,1H3
• InChIKey: FMUWFAZVGUABCH-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol (CID 166762239) is 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol is CCc1nccn1Cc1cc(-c2ccc(C#CC3CN(CC(O)CO)C3)cc2)on1.

What is the InChIKey of 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol?

The InChIKey is FMUWFAZVGUABCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-2-23-24-9-10-27(23)14-20-11-22(30-25-20)19-7-5-17(6-8-19)3-4-18-12-26(13-18)15-21(29)16-28/h5-11,18,21,28-29H,2,12-16H2,1H3.

What are the key properties of 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol?

3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol has a molecular weight of 406.49 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 166762239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).