5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide

C20H19N3O4 — CID 83272993

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)c1ccc(CNC(=O)c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H19N3O4/c1-12(2)14-5-3-13(4-6-14)10-21-19(24)18-22-20(27-23-18)15-7-8-16-17(9-15)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyNVGPLWWNULZBGW-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.52
Rot. Bonds5

About 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 83272993) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID83272993
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCC(C)c1ccc(CNC(=O)c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H19N3O4/c1-12(2)14-5-3-13(4-6-14)10-21-19(24)18-22-20(27-23-18)15-7-8-16-17(9-15)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyNVGPLWWNULZBGW-UHFFFAOYSA-N
XLogP3.52
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83277971
5-(1,3-benzodioxol-5-yl)-N-[(2-ethoxyphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83273686
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxamide
CID 157012402
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 50828708
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 43028314
5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 15993268
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 3388555
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110410385
N-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 27370184
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093805

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide (CID 83272993) is 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide is CC(C)c1ccc(CNC(=O)c2noc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is NVGPLWWNULZBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-12(2)14-5-3-13(4-6-14)10-21-19(24)18-22-20(27-23-18)15-7-8-16-17(9-15)26-11-25-16/h3-9,12H,10-11H2,1-2H3,(H,21,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 83272993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).