1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone

C22H22N4O3 — CID 166757518

IUPAC1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C#Cc2ccc(-c3cc(Cn4ccnc4C(C)O)no3)cc2)C1
InChIInChI=1S/C22H22N4O3/c1-15(27)22-23-9-10-25(22)14-20-11-21(29-24-20)19-7-5-17(6-8-19)3-4-18-12-26(13-18)16(2)28/h5-11,15,18,27H,12-14H2,1-2H3
InChIKeyVNGKZRNIJNPMEY-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.47
Rot. Bonds4

About 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone

1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone (PubChem CID 166757518) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone
PubChem CID166757518
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C#Cc2ccc(-c3cc(Cn4ccnc4C(C)O)no3)cc2)C1
InChIInChI=1S/C22H22N4O3/c1-15(27)22-23-9-10-25(22)14-20-11-21(29-24-20)19-7-5-17(6-8-19)3-4-18-12-26(13-18)16(2)28/h5-11,15,18,27H,12-14H2,1-2H3
InChIKeyVNGKZRNIJNPMEY-UHFFFAOYSA-N
XLogP2.47
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone (CID 166757518) is 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C#Cc2ccc(-c3cc(Cn4ccnc4C(C)O)no3)cc2)C1.
What is the InChIKey of 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone?
The InChIKey is VNGKZRNIJNPMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15(27)22-23-9-10-25(22)14-20-11-21(29-24-20)19-7-5-17(6-8-19)3-4-18-12-26(13-18)16(2)28/h5-11,15,18,27H,12-14H2,1-2H3.
What are the key properties of 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone?
1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone has a molecular weight of 390.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166757518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).