[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate

C27H28ClN3O4 — CID 174696236

IUPAC[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate
SMILESCC(=O)OC1CC(c2ccc(-c3noc(CCC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)=NO1
InChIInChI=1S/C27H28ClN3O4/c1-18(32)33-25-17-23(30-35-25)19-5-7-20(8-6-19)26-29-24(34-31-26)13-16-27(14-3-2-4-15-27)21-9-11-22(28)12-10-21/h5-12,25H,2-4,13-17H2,1H3
InChIKeySSJGAUSUZGWEEH-UHFFFAOYSA-N
MW493.99 g/mol
LogP6.24
Rot. Bonds7

About [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate

[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate (PubChem CID 174696236) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate.

Molecular Properties

Compound Name[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate
PubChem CID174696236
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate
SMILESCC(=O)OC1CC(c2ccc(-c3noc(CCC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)=NO1
InChIInChI=1S/C27H28ClN3O4/c1-18(32)33-25-17-23(30-35-25)19-5-7-20(8-6-19)26-29-24(34-31-26)13-16-27(14-3-2-4-15-27)21-9-11-22(28)12-10-21/h5-12,25H,2-4,13-17H2,1H3
InChIKeySSJGAUSUZGWEEH-UHFFFAOYSA-N
XLogP6.24
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate 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

2-[(5S)-3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 56646009
[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-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
(5S)-3-(4-chlorophenyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498199
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471028
2-[3-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-1,2-oxazol-5-yl]acetic acid
CID 56646202
(3-pyridin-4-yl-4,5-dihydro-1,2-oxazol-5-yl) acetate
CID 590082
5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 58335940
(2S)-2-[[2-hydroxy-2-[4-[5-[2-(1-phenylcyclohexyl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]amino]propanoic acid
CID 123742750
[1-[[4-[5-[2-[1-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020746
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-cyclooctylbutanamide
CID 39896911
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentyl]acetic acid
CID 6623561

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate?
The IUPAC name of [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate (CID 174696236) is [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate.
What is the SMILES notation for [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate?
The canonical SMILES for [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate is CC(=O)OC1CC(c2ccc(-c3noc(CCC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)=NO1.
What is the InChIKey of [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate?
The InChIKey is SSJGAUSUZGWEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-18(32)33-25-17-23(30-35-25)19-5-7-20(8-6-19)26-29-24(34-31-26)13-16-27(14-3-2-4-15-27)21-9-11-22(28)12-10-21/h5-12,25H,2-4,13-17H2,1H3.
What are the key properties of [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate?
[3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate has a molecular weight of 493.99 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl] acetate is sourced from PubChem (CID 174696236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).