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

C20H20N4O2 — CID 142479570

IUPAC3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(C3(O)CNC3)cc2)on1
InChIInChI=1S/C20H20N4O2/c1-2-19-22-9-10-24(19)12-17-11-18(26-23-17)8-5-15-3-6-16(7-4-15)20(25)13-21-14-20/h3-4,6-7,9-11,21,25H,2,12-14H2,1H3
InChIKeyYGLFKUUXRHVUGU-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.67
Rot. Bonds4

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

3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol (PubChem CID 142479570) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol.

Molecular Properties

Compound Name3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol
PubChem CID142479570
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(C3(O)CNC3)cc2)on1
InChIInChI=1S/C20H20N4O2/c1-2-19-22-9-10-24(19)12-17-11-18(26-23-17)8-5-15-3-6-16(7-4-15)20(25)13-21-14-20/h3-4,6-7,9-11,21,25H,2,12-14H2,1H3
InChIKeyYGLFKUUXRHVUGU-UHFFFAOYSA-N
XLogP1.67
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol?
The IUPAC name of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol (CID 142479570) is 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol.
What is the SMILES notation for 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol?
The canonical SMILES for 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol is CCc1nccn1Cc1cc(C#Cc2ccc(C3(O)CNC3)cc2)on1.
What is the InChIKey of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol?
The InChIKey is YGLFKUUXRHVUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-2-19-22-9-10-24(19)12-17-11-18(26-23-17)8-5-15-3-6-16(7-4-15)20(25)13-21-14-20/h3-4,6-7,9-11,21,25H,2,12-14H2,1H3.
What are the key properties of 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol?
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol has a molecular weight of 348.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol is sourced from PubChem (CID 142479570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).