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

C20H19N3O5 — CID 39353156

IUPAC3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2ccc(COc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C20H19N3O5/c1-12(2)21-19(24)20-22-18(23-28-20)14-5-3-13(4-6-14)10-25-15-7-8-16-17(9-15)27-11-26-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyUNYKRIKMBCXJAA-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.18
Rot. Bonds6

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

3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 39353156) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID39353156
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2ccc(COc3ccc4c(c3)OCO4)cc2)no1
InChIInChI=1S/C20H19N3O5/c1-12(2)21-19(24)20-22-18(23-28-20)14-5-3-13(4-6-14)10-25-15-7-8-16-17(9-15)27-11-26-16/h3-9,12H,10-11H2,1-2H3,(H,21,24)
InChIKeyUNYKRIKMBCXJAA-UHFFFAOYSA-N
XLogP3.18
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(Benzo[1,3]dioxol-5-yloxymethyl)-3-phenyl-[1,2,4]oxadiazole
CID 654925
5-(Benzo[1,3]dioxol-5-yloxymethyl)-3-p-tolyl-[1,2,4]oxadiazole
CID 672375
2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2228413
5-[(1,3-Benzodioxol-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 2227641
5-[(1,3-Benzodioxol-5-yloxy)methyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 2233286
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-cyclopentyl-1,2,4-oxadiazole-5-carboxamide
CID 29140594
3-(1,3-benzodioxol-5-yl)-N-(propan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 5297988
3-(1,3-benzodioxol-5-yl)-N-(3,4-dimethoxybenzyl)-1,2,4-oxadiazole-5-carboxamide
CID 5297991
3-[4-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5297000
5-(1,3-Benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 9137700
3-(1,3-benzodioxol-5-yl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083354
3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083360

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 39353156) is 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is CC(C)NC(=O)c1nc(-c2ccc(COc3ccc4c(c3)OCO4)cc2)no1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is UNYKRIKMBCXJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-12(2)21-19(24)20-22-18(23-28-20)14-5-3-13(4-6-14)10-25-15-7-8-16-17(9-15)27-11-26-16/h3-9,12H,10-11H2,1-2H3,(H,21,24).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 381.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 39353156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).