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

C21H22N4O2 — CID 142479488

IUPACazetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(C(O)C3CNC3)cc2)on1
InChIInChI=1S/C21H22N4O2/c1-2-20-23-9-10-25(20)14-18-11-19(27-24-18)8-5-15-3-6-16(7-4-15)21(26)17-12-22-13-17/h3-4,6-7,9-11,17,21-22,26H,2,12-14H2,1H3
InChIKeyVLEPRZKURNMDMR-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.13
Rot. Bonds5

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

azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol (PubChem CID 142479488) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol.

Molecular Properties

Compound Nameazetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol
PubChem CID142479488
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameazetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol
SMILESCCc1nccn1Cc1cc(C#Cc2ccc(C(O)C3CNC3)cc2)on1
InChIInChI=1S/C21H22N4O2/c1-2-20-23-9-10-25(20)14-18-11-19(27-24-18)8-5-15-3-6-16(7-4-15)21(26)17-12-22-13-17/h3-4,6-7,9-11,17,21-22,26H,2,12-14H2,1H3
InChIKeyVLEPRZKURNMDMR-UHFFFAOYSA-N
XLogP2.13
TPSA76.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]azetidin-3-ol
CID 142479570
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol
CID 142479289
N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine
CID 135387521
4-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]morpholine
CID 135386775
1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
CID 142479805
3-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propoxy]propan-1-ol
CID 142479319
2-[3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propyl-(2-hydroxyethyl)amino]ethanol
CID 142479646
3-[(2-ethylimidazol-1-yl)methyl]-5-[2-[4-(2-methoxyoxolan-2-yl)phenyl]ethynyl]-1,2-oxazole
CID 142479455
4-[3-[4-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]phenoxy]propyl]morpholine
CID 142479801
[4-[2-[4-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methanol
CID 174239497
(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479411
2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
CID 142479789

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol?
The IUPAC name of azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol (CID 142479488) is azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol.
What is the SMILES notation for azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol?
The canonical SMILES for azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol is CCc1nccn1Cc1cc(C#Cc2ccc(C(O)C3CNC3)cc2)on1.
What is the InChIKey of azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol?
The InChIKey is VLEPRZKURNMDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-20-23-9-10-25(20)14-18-11-19(27-24-18)8-5-15-3-6-16(7-4-15)21(26)17-12-22-13-17/h3-4,6-7,9-11,17,21-22,26H,2,12-14H2,1H3.
What are the key properties of azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol?
azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol has a molecular weight of 362.43 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol is sourced from PubChem (CID 142479488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).