2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide

C25H22N4O4 — CID 167451603

IUPAC2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3cccc(OCC(N)=O)c3)cc2)on1
InChIInChI=1S/C25H22N4O4/c1-17(30)25-27-11-12-29(25)15-21-14-23(33-28-21)20-9-7-18(8-10-20)5-6-19-3-2-4-22(13-19)32-16-24(26)31/h2-4,7-14,17,30H,15-16H2,1H3,(H2,26,31)/t17-/m0/s1
InChIKeyIJMGVSXRZGMCSH-KRWDZBQOSA-N
MW442.48 g/mol
LogP2.90
Rot. Bonds7

About 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide

2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide (PubChem CID 167451603) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide
PubChem CID167451603
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3cccc(OCC(N)=O)c3)cc2)on1
InChIInChI=1S/C25H22N4O4/c1-17(30)25-27-11-12-29(25)15-21-14-23(33-28-21)20-9-7-18(8-10-20)5-6-19-3-2-4-22(13-19)32-16-24(26)31/h2-4,7-14,17,30H,15-16H2,1H3,(H2,26,31)/t17-/m0/s1
InChIKeyIJMGVSXRZGMCSH-KRWDZBQOSA-N
XLogP2.90
TPSA116.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

LpxC-IN-5
CID 150045929
5-[4-[3-[[2-[(1~{S})-1-oxidanylethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-yn-1-ol
CID 153592905
(1S)-1-[1-[[5-[2-[4-[3-(oxetan-3-ylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479699
(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexane-3-carbaldehyde
CID 148012274
3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol
CID 149430001
(1S)-1-[1-[(1R)-2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
CID 149705031
(1S)-1-[1-[[5-[4-[2-(1-aminocyclopropyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 149901902
(1S)-1-[1-[(1R)-2-amino-1-[5-[4-[2-(1-aminocyclopropyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
CID 152015931
(1S)-1-[1-[[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 153592922
3-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclobutan-1-ol
CID 153592978
1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxypropan-2-ol
CID 162425466
(1S)-1-[1-[[5-[2-[4-[1-(2-hydroxyethyl)azetidin-3-yl]oxyphenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 148435688

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide (CID 167451603) is 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#Cc3cccc(OCC(N)=O)c3)cc2)on1.
What is the InChIKey of 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide?
The InChIKey is IJMGVSXRZGMCSH-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-17(30)25-27-11-12-29(25)15-21-14-23(33-28-21)20-9-7-18(8-10-20)5-6-19-3-2-4-22(13-19)32-16-24(26)31/h2-4,7-14,17,30H,15-16H2,1H3,(H2,26,31)/t17-/m0/s1.
What are the key properties of 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide?
2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide has a molecular weight of 442.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenoxy]acetamide is sourced from PubChem (CID 167451603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).