(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one

C18H22N2O3 — CID 56643753

IUPAC(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one
SMILESC[C@@]1(CCc2nc(-c3ccc(CO)cc3)no2)CCCCC1=O
InChIInChI=1S/C18H22N2O3/c1-18(10-3-2-4-15(18)22)11-9-16-19-17(20-23-16)14-7-5-13(12-21)6-8-14/h5-8,21H,2-4,9-12H2,1H3/t18-/m0/s1
InChIKeyWLKJXDYUDMTQPQ-SFHVURJKSA-N
MW314.38 g/mol
LogP3.31
Rot. Bonds5

About (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one

(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one (PubChem CID 56643753) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one
PubChem CID56643753
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one
SMILESC[C@@]1(CCc2nc(-c3ccc(CO)cc3)no2)CCCCC1=O
InChIInChI=1S/C18H22N2O3/c1-18(10-3-2-4-15(18)22)11-9-16-19-17(20-23-16)14-7-5-13(12-21)6-8-14/h5-8,21H,2-4,9-12H2,1H3/t18-/m0/s1
InChIKeyWLKJXDYUDMTQPQ-SFHVURJKSA-N
XLogP3.31
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 90091839
1-[[4-[5-[2-(1-methyl-2-oxo-3-phenylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 56645000
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 59204295
[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020772
2-[4-[5-(2-methyloxan-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethanol
CID 45183968
1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672034
1-[5-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863346
(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 123742750
2-[3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2-oxazol-5-yl]acetic acid
CID 56646202
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471028

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one?
The IUPAC name of (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one (CID 56643753) is (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one?
The canonical SMILES for (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one is C[C@@]1(CCc2nc(-c3ccc(CO)cc3)no2)CCCCC1=O.
What is the InChIKey of (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one?
The InChIKey is WLKJXDYUDMTQPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(10-3-2-4-15(18)22)11-9-16-19-17(20-23-16)14-7-5-13(12-21)6-8-14/h5-8,21H,2-4,9-12H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one?
(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one has a molecular weight of 314.38 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one is sourced from PubChem (CID 56643753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).