tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate

C25H36N2O4 — CID 23526968

IUPACtert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCOc1ccc(-c2noc(C(CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C25H36N2O4/c1-25(2,3)30-22(28)17-20(12-8-11-18-9-6-5-7-10-18)24-26-23(27-31-24)19-13-15-21(29-4)16-14-19/h13-16,18,20H,5-12,17H2,1-4H3
InChIKeyXWJONKDLAIRUQR-UHFFFAOYSA-N
MW428.57 g/mol
LogP6.31
Rot. Bonds9

About tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate

tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate (PubChem CID 23526968) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate
PubChem CID23526968
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Nametert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate
SMILESCOc1ccc(-c2noc(C(CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1
InChIInChI=1S/C25H36N2O4/c1-25(2,3)30-22(28)17-20(12-8-11-18-9-6-5-7-10-18)24-26-23(27-31-24)19-13-15-21(29-4)16-14-19/h13-16,18,20H,5-12,17H2,1-4H3
InChIKeyXWJONKDLAIRUQR-UHFFFAOYSA-N
XLogP6.31
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate 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

tert-butyl 3-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 23526941
tert-butyl 6-cyclohexyl-3-(3-isoquinolin-3-yl-1,2,4-oxadiazol-5-yl)hexanoate
CID 23526959
tert-butyl (3S)-6-cyclohexyl-3-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 135712657
tert-butyl 6-cyclohexyl-3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 23378099
(4R)-4-[3-(6-amino-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-cyclohexylheptan-2-one
CID 59059333
tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
tert-butyl (3R)-6-cyclohexyl-3-[3-[(pyridin-2-ylsulfanylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 142148139
tert-butyl 6-cyclohexyl-3-[3-[[(2-ethylpyrazol-3-yl)amino]methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 21305089
tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 161092930
tert-butyl (3R)-3-(3-acetyl-1,2,4-oxadiazol-5-yl)-6-cyclohexylhexanoate;tert-butyl (3R)-6-cyclohexyl-3-[3-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-5-yl]hexanoate
CID 91291110
tert-butyl (3S)-6-cyclohexyl-3-[3-[(3,4-dimethoxyphenyl)sulfonylcarbamoyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 135712679
(3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoic acid;tert-butyl (3R)-3-[3-(benzylcarbamoyl)-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 159682966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The IUPAC name of tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate (CID 23526968) is tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate.
What is the SMILES notation for tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The canonical SMILES for tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate is COc1ccc(-c2noc(C(CCCC3CCCCC3)CC(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate?
The InChIKey is XWJONKDLAIRUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-25(2,3)30-22(28)17-20(12-8-11-18-9-6-5-7-10-18)24-26-23(27-31-24)19-13-15-21(29-4)16-14-19/h13-16,18,20H,5-12,17H2,1-4H3.
What are the key properties of tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate?
tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate has a molecular weight of 428.57 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclohexyl-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]hexanoate is sourced from PubChem (CID 23526968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).