5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide

C12H17N3O2 — CID 145061557

IUPAC5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=C/C=C/CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C12H17N3O2/c1-5-6-7-8-13-10(16)9-14-11(17-15-9)12(2,3)4/h5-7H,1,8H2,2-4H3,(H,13,16)/b7-6+
InChIKeyJWFQJBOOOCDZBT-VOTSOKGWSA-N
MW235.29 g/mol
LogP1.84
Rot. Bonds4

About 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 145061557) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID145061557
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=C/C=C/CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C12H17N3O2/c1-5-6-7-8-13-10(16)9-14-11(17-15-9)12(2,3)4/h5-7H,1,8H2,2-4H3,(H,13,16)/b7-6+
InChIKeyJWFQJBOOOCDZBT-VOTSOKGWSA-N
XLogP1.84
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]prop-2-en-1-amine
CID 13064318
5-tert-Butyl-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 71426355
5-tert-butyl-N-(2-methylpropyl)-1,2,4-oxadiazole-3-carboxamide
CID 121261422
5-tert-butyl-N-propan-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 121261425
5-tert-butyl-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 121264883
5-tert-butyl-N-propyl-1,2,4-oxadiazole-3-carboxamide
CID 121278940
5-tert-butyl-N-ethyl-1,2,4-oxadiazole-3-carboxamide;ethane
CID 145061506
5-tert-butyl-N-[(Z)-2-methylidenepent-3-enyl]-1,2,4-oxadiazole-3-carboxamide;ethene
CID 145061573
5-tert-butyl-N-[(Z)-2-methylhex-3-enyl]-1,2,4-oxadiazole-3-carboxamide
CID 148278298
5-tert-butyl-N-[(Z)-2,4-dimethylhex-4-en-3-yl]-1,2,4-oxadiazole-3-carboxamide
CID 156346370
5-tert-butyl-N-(2,2-dimethylpropyl)-1,2,4-oxadiazole-3-carboxamide
CID 176726270
2-[4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 30787115

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide (CID 145061557) is 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide is C=C/C=C/CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is JWFQJBOOOCDZBT-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-5-6-7-8-13-10(16)9-14-11(17-15-9)12(2,3)4/h5-7H,1,8H2,2-4H3,(H,13,16)/b7-6+.
What are the key properties of 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 235.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(2E)-penta-2,4-dienyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 145061557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).