(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide

C8H11N3O2 — CID 103681391

IUPAC(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1noc(C)n1
InChIInChI=1S/C8H11N3O2/c1-3-4-8(12)9-5-7-10-6(2)13-11-7/h3-4H,5H2,1-2H3,(H,9,12)/b4-3+
InChIKeyPLSYWJCGZHCHDE-ONEGZZNKSA-N
MW181.19 g/mol
LogP0.57
Rot. Bonds3

About (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide

(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide (PubChem CID 103681391) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide
PubChem CID103681391
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1noc(C)n1
InChIInChI=1S/C8H11N3O2/c1-3-4-8(12)9-5-7-10-6(2)13-11-7/h3-4H,5H2,1-2H3,(H,9,12)/b4-3+
InChIKeyPLSYWJCGZHCHDE-ONEGZZNKSA-N
XLogP0.57
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(dimethylamino)-N-{3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl}but-2-enamide
CID 146097880
N-[3-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]propyl]prop-2-enamide
CID 146106061
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]prop-2-en-1-amine
CID 13064318
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]prop-2-en-1-amine
CID 13064319
N-[[5-[(1E,3Z)-hexa-1,3,5-trienyl]-1,2,4-oxadiazol-3-yl]methyl]formamide
CID 146358347
1-[(3-Methyl-1,2,4-oxadiazol-5-yl)methyl]-3-prop-2-enylurea
CID 49723431
1-[(5-Methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidine-2,4-dione
CID 55240725
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-N-prop-2-enylacetamide
CID 60235465
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
CID 60720783
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 61014100
(E)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-4-oxobut-2-enoic acid
CID 61015104
2-(5-amino-2-oxo-1-pyridinyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 62815838

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide (CID 103681391) is (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide is C/C=C/C(=O)NCc1noc(C)n1.
What is the InChIKey of (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide?
The InChIKey is PLSYWJCGZHCHDE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-3-4-8(12)9-5-7-10-6(2)13-11-7/h3-4H,5H2,1-2H3,(H,9,12)/b4-3+.
What are the key properties of (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide?
(E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide has a molecular weight of 181.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]but-2-enamide is sourced from PubChem (CID 103681391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).