3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide

C8H13N3O3 — CID 58336893

IUPAC3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide
SMILESCONC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C8H13N3O3/c1-8(2,3)7-9-6(14-11-7)5(12)10-13-4/h1-4H3,(H,10,12)
InChIKeyVLJHPXSESDRYFF-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.66
Rot. Bonds2

About 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide (PubChem CID 58336893) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide
PubChem CID58336893
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide
SMILESCONC(=O)c1nc(C(C)(C)C)no1
InChIInChI=1S/C8H13N3O3/c1-8(2,3)7-9-6(14-11-7)5(12)10-13-4/h1-4H3,(H,10,12)
InChIKeyVLJHPXSESDRYFF-UHFFFAOYSA-N
XLogP0.66
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide (CID 58336893) is 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide is CONC(=O)c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is VLJHPXSESDRYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-8(2,3)7-9-6(14-11-7)5(12)10-13-4/h1-4H3,(H,10,12).
What are the key properties of 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 199.21 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-methoxy-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 58336893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).