[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate

C13H13N3O3 — CID 142479390

IUPAC[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate
SMILESC#Cc1cc(Cn2ccnc2[C@H](C)OC(C)=O)no1
InChIInChI=1S/C13H13N3O3/c1-4-12-7-11(15-19-12)8-16-6-5-14-13(16)9(2)18-10(3)17/h1,5-7,9H,8H2,2-3H3/t9-/m0/s1
InChIKeyUWPMNAVDUKSDTJ-VIFPVBQESA-N
MW259.26 g/mol
LogP1.52
Rot. Bonds4

About [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate

[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate (PubChem CID 142479390) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate
PubChem CID142479390
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate
SMILESC#Cc1cc(Cn2ccnc2[C@H](C)OC(C)=O)no1
InChIInChI=1S/C13H13N3O3/c1-4-12-7-11(15-19-12)8-16-6-5-14-13(16)9(2)18-10(3)17/h1,5-7,9H,8H2,2-3H3/t9-/m0/s1
InChIKeyUWPMNAVDUKSDTJ-VIFPVBQESA-N
XLogP1.52
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate with MolForge

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Related Compounds

1-[1-[[5-(2-bromoethynyl)-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethoxy-tert-butyl-dimethylsilane
CID 162092882
3-[[2-[(1R)-1-ethoxyethyl]imidazol-1-yl]methyl]-5-methyl-1,2-oxazole
CID 97065568
1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
CID 142479805
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-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479411
1-[1-[[5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479751
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
3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
CID 142479675
[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate
CID 175576398
3-[3-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]-1-bicyclo[1.1.1]pentanyl]propan-1-ol
CID 142479535
5-iodo-3-[[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
CID 166757161
(2S)-2-hydroxy-1-[4-[4-[3-[[2-[(1S)-1-methoxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]piperidin-1-yl]propan-1-one
CID 142479444

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate (CID 142479390) is [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate is C#Cc1cc(Cn2ccnc2[C@H](C)OC(C)=O)no1.
What is the InChIKey of [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate?
The InChIKey is UWPMNAVDUKSDTJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13N3O3/c1-4-12-7-11(15-19-12)8-16-6-5-14-13(16)9(2)18-10(3)17/h1,5-7,9H,8H2,2-3H3/t9-/m0/s1.
What are the key properties of [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate?
[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate has a molecular weight of 259.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate is sourced from PubChem (CID 142479390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).