1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane

C17H24BrN3O2Si — CID 162092882

IUPAC1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCC(O[Si](C)(C)C(C)(C)C)c1nccn1Cc1cc(C#CBr)on1
InChIInChI=1S/C17H24BrN3O2Si/c1-13(23-24(5,6)17(2,3)4)16-19-9-10-21(16)12-14-11-15(7-8-18)22-20-14/h9-11,13H,12H2,1-6H3
InChIKeyZDVVRWYOIDUYPF-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.71
Rot. Bonds5

About 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane

1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane (PubChem CID 162092882) has the molecular formula C17H24BrN3O2Si and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane
PubChem CID162092882
Molecular FormulaC17H24BrN3O2Si
Molecular Weight410.39 g/mol
Exact Mass409.08
IUPAC Name1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane
SMILESCC(O[Si](C)(C)C(C)(C)C)c1nccn1Cc1cc(C#CBr)on1
InChIInChI=1S/C17H24BrN3O2Si/c1-13(23-24(5,6)17(2,3)4)16-19-9-10-21(16)12-14-11-15(7-8-18)22-20-14/h9-11,13H,12H2,1-6H3
InChIKeyZDVVRWYOIDUYPF-UHFFFAOYSA-N
XLogP4.71
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate
CID 142479390
1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
CID 142479805
tert-butyl 2-[[(1S,5R)-6-[2-[4-[3-[[2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]acetate
CID 163722928
2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 151077909
(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479411
3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
CID 142479675
1-[1-[[5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479751
ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine
CID 142479649
5-iodo-3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
CID 166757161
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
(1S)-1-[1-[[5-[4-(3,3-dimethylbut-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 151682618
1-[1-[[5-[2-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479802

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane?
The IUPAC name of 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane (CID 162092882) is 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane is CC(O[Si](C)(C)C(C)(C)C)c1nccn1Cc1cc(C#CBr)on1.
What is the InChIKey of 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane?
The InChIKey is ZDVVRWYOIDUYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O2Si/c1-13(23-24(5,6)17(2,3)4)16-19-9-10-21(16)12-14-11-15(7-8-18)22-20-14/h9-11,13H,12H2,1-6H3.
What are the key properties of 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane?
1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane has a molecular weight of 410.39 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 162092882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).