3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide

C25H27N3O5 — CID 46588142

IUPAC3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)n2)cc1
InChIInChI=1S/C25H27N3O5/c1-2-30-19-9-6-17(7-10-19)24-27-23(33-28-24)13-12-22(29)26-18-8-11-20-21(16-18)32-25(31-20)14-4-3-5-15-25/h6-11,16H,2-5,12-15H2,1H3,(H,26,29)
InChIKeyMEMYXSLHXUGKJD-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.14
Rot. Bonds7

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide (PubChem CID 46588142) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
PubChem CID46588142
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide
SMILESCCOc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)n2)cc1
InChIInChI=1S/C25H27N3O5/c1-2-30-19-9-6-17(7-10-19)24-27-23(33-28-24)13-12-22(29)26-18-8-11-20-21(16-18)32-25(31-20)14-4-3-5-15-25/h6-11,16H,2-5,12-15H2,1H3,(H,26,29)
InChIKeyMEMYXSLHXUGKJD-UHFFFAOYSA-N
XLogP5.14
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanamide
CID 55925251
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3239217
N-cycloheptyl-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46586192
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(1-ethyl-6-oxo-3-pyridinyl)propanamide
CID 60552244
3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-N-propylbenzamide
CID 55705925
methyl 2-[[4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]benzoyl]amino]acetate
CID 43059753
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[4-(thiadiazol-4-yl)phenyl]propanamide
CID 55984297
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-methylbutan-2-yl)propanamide
CID 37133491
4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-ethoxyphenyl)butanamide
CID 17101451
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methyl-4-pyridin-3-yloxyphenyl)propanamide
CID 60581294
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
N-(5-bromo-2-methylphenyl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 55804444

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide (CID 46588142) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide.
What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide is CCOc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)n2)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
The InChIKey is MEMYXSLHXUGKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-2-30-19-9-6-17(7-10-19)24-27-23(33-28-24)13-12-22(29)26-18-8-11-20-21(16-18)32-25(31-20)14-4-3-5-15-25/h6-11,16H,2-5,12-15H2,1H3,(H,26,29).
What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide?
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide has a molecular weight of 449.51 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpropanamide is sourced from PubChem (CID 46588142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).