[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

C22H21N3O6 — CID 43028314

IUPAC[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)CNC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H21N3O6/c1-13(2)14-3-5-15(6-4-14)21-24-19(31-25-21)11-28-20(26)10-23-22(27)16-7-8-17-18(9-16)30-12-29-17/h3-9,13H,10-12H2,1-2H3,(H,23,27)
InChIKeyZLEAQOZVLOWDMV-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.06
Rot. Bonds7

About [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate

[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 43028314) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID43028314
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCC(C)c1ccc(-c2noc(COC(=O)CNC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H21N3O6/c1-13(2)14-3-5-15(6-4-14)21-24-19(31-25-21)11-28-20(26)10-23-22(27)16-7-8-17-18(9-16)30-12-29-17/h3-9,13H,10-12H2,1-2H3,(H,23,27)
InChIKeyZLEAQOZVLOWDMV-UHFFFAOYSA-N
XLogP3.06
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate with MolForge

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Related Compounds

N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8521617
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 31142462
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 25463233
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]acetate
CID 42982566
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 34775688
5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83272993
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9084711
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 30591403

Frequently Asked Questions

What is the IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 43028314) is [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is CC(C)c1ccc(-c2noc(COC(=O)CNC(=O)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is ZLEAQOZVLOWDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13(2)14-3-5-15(6-4-14)21-24-19(31-25-21)11-28-20(26)10-23-22(27)16-7-8-17-18(9-16)30-12-29-17/h3-9,13H,10-12H2,1-2H3,(H,23,27).
What are the key properties of [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 423.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 43028314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).