2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone

C24H22N4O4 — CID 171521366

IUPAC2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC#CC3CN(C(=O)CO)C3)cc2)on1
InChIInChI=1S/C24H22N4O4/c1-17(30)24-25-10-11-27(24)15-21-12-22(32-26-21)20-8-6-18(7-9-20)4-2-3-5-19-13-28(14-19)23(31)16-29/h6-12,17,19,29-30H,13-16H2,1H3/t17-/m0/s1
InChIKeyADMYFZYHTMCMBE-KRWDZBQOSA-N
MW430.46 g/mol
LogP1.45
Rot. Bonds5

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

2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone (PubChem CID 171521366) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone
PubChem CID171521366
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC#CC3CN(C(=O)CO)C3)cc2)on1
InChIInChI=1S/C24H22N4O4/c1-17(30)24-25-10-11-27(24)15-21-12-22(32-26-21)20-8-6-18(7-9-20)4-2-3-5-19-13-28(14-19)23(31)16-29/h6-12,17,19,29-30H,13-16H2,1H3/t17-/m0/s1
InChIKeyADMYFZYHTMCMBE-KRWDZBQOSA-N
XLogP1.45
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

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
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]propan-1-one
CID 163588660
(1S)-1-[1-[[5-[4-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166762259
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 167451717
3-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-3-oxopropanenitrile
CID 171488122
5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid
CID 171521370
3-[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]propanoic acid
CID 156761414
(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-[4-[2-(4-methylsulfonylphenyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239420
(1S)-1-[1-[[5-[4-[2-(6-methyl-3-pyridinyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239487
2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid
CID 171488249
2-[1-[[4-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]azetidin-3-yl]acetic acid
CID 174239414

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone (CID 171521366) is 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC#CC3CN(C(=O)CO)C3)cc2)on1.
What is the InChIKey of 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone?
The InChIKey is ADMYFZYHTMCMBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-17(30)24-25-10-11-27(24)15-21-12-22(32-26-21)20-8-6-18(7-9-20)4-2-3-5-19-13-28(14-19)23(31)16-29/h6-12,17,19,29-30H,13-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone?
2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone has a molecular weight of 430.46 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 171521366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).