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

C24H20N4O4 — CID 175576398

IUPAC[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(C#Cc2ccc(-c3cc(Cn4ccnc4[C@H](C)O)no3)cc2)cn1
InChIInChI=1S/C24H20N4O4/c1-16(29)24-25-11-12-28(24)15-21-13-22(32-27-21)20-8-5-18(6-9-20)3-4-19-7-10-23(26-14-19)31-17(2)30/h5-14,16,29H,15H2,1-2H3/t16-/m0/s1
InChIKeyQJNDSDDCDLUBEK-INIZCTEOSA-N
MW428.45 g/mol
LogP3.36
Rot. Bonds5

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

[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate (PubChem CID 175576398) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate.

Molecular Properties

Compound Name[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate
PubChem CID175576398
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate
SMILESCC(=O)Oc1ccc(C#Cc2ccc(-c3cc(Cn4ccnc4[C@H](C)O)no3)cc2)cn1
InChIInChI=1S/C24H20N4O4/c1-16(29)24-25-11-12-28(24)15-21-13-22(32-27-21)20-8-5-18(6-9-20)3-4-19-7-10-23(26-14-19)31-17(2)30/h5-14,16,29H,15H2,1-2H3/t16-/m0/s1
InChIKeyQJNDSDDCDLUBEK-INIZCTEOSA-N
XLogP3.36
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[1-[[5-[4-[2-(6-methyl-3-pyridinyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239487
4-[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl]butanoic acid
CID 172991523
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 167451717
(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
5-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]pent-4-ynoic acid
CID 171521370
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
(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
1-[1-[[5-[4-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166757089
methyl 2-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]but-3-ynylamino]acetate
CID 171521489
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
[1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]methyl]piperidin-4-yl] formate
CID 172515375

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate?
The IUPAC name of [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate (CID 175576398) is [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate.
What is the SMILES notation for [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate?
The canonical SMILES for [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate is CC(=O)Oc1ccc(C#Cc2ccc(-c3cc(Cn4ccnc4[C@H](C)O)no3)cc2)cn1.
What is the InChIKey of [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate?
The InChIKey is QJNDSDDCDLUBEK-INIZCTEOSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-16(29)24-25-11-12-28(24)15-21-13-22(32-27-21)20-8-5-18(6-9-20)3-4-19-7-10-23(26-14-19)31-17(2)30/h5-14,16,29H,15H2,1-2H3/t16-/m0/s1.
What are the key properties of [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate?
[5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate has a molecular weight of 428.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-pyridinyl] acetate is sourced from PubChem (CID 175576398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).