3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

C12H11N3O5 — CID 29136018

IUPAC3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C12H11N3O5/c1-13-11(16)12-14-10(15-20-12)5-17-7-2-3-8-9(4-7)19-6-18-8/h2-4H,5-6H2,1H3,(H,13,16)
InChIKeyLXXPEKPUOUSFNH-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.74
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide

3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 29136018) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
PubChem CID29136018
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C12H11N3O5/c1-13-11(16)12-14-10(15-20-12)5-17-7-2-3-8-9(4-7)19-6-18-8/h2-4H,5-6H2,1H3,(H,13,16)
InChIKeyLXXPEKPUOUSFNH-UHFFFAOYSA-N
XLogP0.74
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1,3-Benzodioxol-5-yloxy)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 29140128
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-(propan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 29129680
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-(2-methylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 29131328
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-(cyclopropylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 29132288
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-cyclopropyl-1,2,4-oxadiazole-5-carboxamide
CID 29140236
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-cyclopentyl-1,2,4-oxadiazole-5-carboxamide
CID 29140594
{3-[(1,3-Benzodioxol-5-yloxy)methyl]-1,2,4-oxadiazol-5-yl}(pyrrolidin-1-yl)methanone
CID 39349230
4-({5-[1-(1,3-Benzodioxol-5-yloxy)ethyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
CID 56709866
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-(4-fluorobenzyl)-1,2,4-oxadiazole-5-carboxamide
CID 29131582
3-[(1,3-benzodioxol-5-yloxy)methyl]-N-(3-fluorobenzyl)-1,2,4-oxadiazole-5-carboxamide
CID 29140440
2-(2-methoxyphenoxy)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 45505618
5-[(3,4-dimethoxyphenoxy)methyl]-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 68539151

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide (CID 29136018) is 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide is CNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LXXPEKPUOUSFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-13-11(16)12-14-10(15-20-12)5-17-7-2-3-8-9(4-7)19-6-18-8/h2-4H,5-6H2,1H3,(H,13,16).
What are the key properties of 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 277.24 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yloxymethyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 29136018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).