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

C25H30N4O4 — CID 142479798

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

1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol (PubChem CID 142479798) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol
• PubChem CID: 142479798
• Molecular Formula: C25H30N4O4
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.23
• IUPAC Name: 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol
• SMILES: CCc1nccn1C(c1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)on1)C(C)O
• InChI: InChI=1S/C25H30N4O4/c1-3-24-26-11-13-29(24)25(18(2)31)23-15-21(33-27-23)10-7-19-5-8-20(9-6-19)32-22-16-28(17-22)12-4-14-30/h5-6,8-9,11,13,15,18,22,25,30-31H,3-4,12,14,16-17H2,1-2H3
• InChIKey: WDPNQDUGSQGSBP-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol?

The IUPAC name of 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol (CID 142479798) is 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol.

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

The canonical SMILES for 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol is CCc1nccn1C(c1cc(C#Cc2ccc(OC3CN(CCCO)C3)cc2)on1)C(C)O.

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

The InChIKey is WDPNQDUGSQGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-3-24-26-11-13-29(24)25(18(2)31)23-15-21(33-27-23)10-7-19-5-8-20(9-6-19)32-22-16-28(17-22)12-4-14-30/h5-6,8-9,11,13,15,18,22,25,30-31H,3-4,12,14,16-17H2,1-2H3.

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

1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol has a molecular weight of 450.54 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylimidazol-1-yl)-1-[5-[2-[4-[1-(3-hydroxypropyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]propan-2-ol is sourced from PubChem (CID 142479798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).