1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

C22H23N3O3 — CID 166757148

IUPAC1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESCOC[C@@H]1C[C@H]1C#Cc1ccc(-c2cc(Cn3ccnc3C(C)O)no2)cc1
InChIInChI=1S/C22H23N3O3/c1-15(26)22-23-9-10-25(22)13-20-12-21(28-24-20)17-6-3-16(4-7-17)5-8-18-11-19(18)14-27-2/h3-4,6-7,9-10,12,15,18-19,26H,11,13-14H2,1-2H3/t15?,18-,19+/m1/s1
InChIKeyFTEMPPILDKLXPC-FWZRCDJUSA-N
MW377.44 g/mol
LogP3.27
Rot. Bonds6

About 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 166757148) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID166757148
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESCOC[C@@H]1C[C@H]1C#Cc1ccc(-c2cc(Cn3ccnc3C(C)O)no2)cc1
InChIInChI=1S/C22H23N3O3/c1-15(26)22-23-9-10-25(22)13-20-12-21(28-24-20)17-6-3-16(4-7-17)5-8-18-11-19(18)14-27-2/h3-4,6-7,9-10,12,15,18-19,26H,11,13-14H2,1-2H3/t15?,18-,19+/m1/s1
InChIKeyFTEMPPILDKLXPC-FWZRCDJUSA-N
XLogP3.27
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[(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-[4-(3,3-dimethylbut-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 151682618
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 167451717
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-(6-methyl-3-pyridinyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239487
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
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
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-[1-[[5-[4-[2-(3-methyloxetan-3-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166757089
(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 171488255

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 166757148) is 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is COC[C@@H]1C[C@H]1C#Cc1ccc(-c2cc(Cn3ccnc3C(C)O)no2)cc1.
What is the InChIKey of 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is FTEMPPILDKLXPC-FWZRCDJUSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15(26)22-23-9-10-25(22)13-20-12-21(28-24-20)17-6-3-16(4-7-17)5-8-18-11-19(18)14-27-2/h3-4,6-7,9-10,12,15,18-19,26H,11,13-14H2,1-2H3/t15?,18-,19+/m1/s1.
What are the key properties of 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 377.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 166757148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).