3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol

C23H26N4O3 — CID 142479642

About 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol

3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol (PubChem CID 142479642) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
• PubChem CID: 142479642
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
• SMILES: CCc1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)no1
• InChI: InChI=1S/C23H26N4O3/c1-2-23-24-10-12-27(23)17-21-14-19(25-30-21)7-4-18-5-8-20(9-6-18)29-22-15-26(16-22)11-3-13-28/h5-6,8-10,12,14,22,28H,2-3,11,13,15-17H2,1H3
• InChIKey: VWDUSABDABNASM-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 76.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
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-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?

The IUPAC name of 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol (CID 142479642) is 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol.

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

The canonical SMILES for 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol is CCc1nccn1Cc1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)no1.

What is the InChIKey of 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol?

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

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

3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol has a molecular weight of 406.49 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[5-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol is sourced from PubChem (CID 142479642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).