3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide

C13H13N3O4 — CID 5297988

IUPAC3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C13H13N3O4/c1-7(2)14-12(17)13-15-11(16-20-13)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3,(H,14,17)
InChIKeyIXNGFKMRMBMBOC-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.60
Rot. Bonds3

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

3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (PubChem CID 5297988) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
PubChem CID5297988
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C13H13N3O4/c1-7(2)14-12(17)13-15-11(16-20-13)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3,(H,14,17)
InChIKeyIXNGFKMRMBMBOC-UHFFFAOYSA-N
XLogP1.60
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide (CID 5297988) is 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is CC(C)NC(=O)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is IXNGFKMRMBMBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7(2)14-12(17)13-15-11(16-20-13)8-3-4-9-10(5-8)19-6-18-9/h3-5,7H,6H2,1-2H3,(H,14,17).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 5297988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).