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

C16H16ClN3O2 — CID 98476326

IUPAC(E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
SMILESC/C(=C\C(=O)NCc1nc(C2CC2)no1)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-10(12-4-2-3-5-13(12)17)8-14(21)18-9-15-19-16(20-22-15)11-6-7-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,21)/b10-8+
InChIKeyUCAMUAYLJWJCHG-CSKARUKUSA-N
MW317.78 g/mol
LogP3.32
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide (PubChem CID 98476326) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
PubChem CID98476326
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide
SMILESC/C(=C\C(=O)NCc1nc(C2CC2)no1)c1ccccc1Cl
InChIInChI=1S/C16H16ClN3O2/c1-10(12-4-2-3-5-13(12)17)8-14(21)18-9-15-19-16(20-22-15)11-6-7-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,21)/b10-8+
InChIKeyUCAMUAYLJWJCHG-CSKARUKUSA-N
XLogP3.32
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.32
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

1-[(1S,2S)-2-(2-chlorophenyl)cyclopropyl]-3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]urea
CID 95336952
1-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-[1-(2,4-dichlorophenyl)ethyl]urea
CID 60543591
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 122566735
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 55891990
(E)-3-(3-methoxyphenyl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 122162117
3-(furan-2-yl)-N-[[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 171136875
1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]ethanone
CID 47063647
3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
CID 122561757
N-[3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]phenyl]acetamide
CID 118788592
3,4-dichloro-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 47063641
(2R)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2-phenylmorpholine-4-carboxamide
CID 96562539
2-bromo-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-fluorobenzamide
CID 47063305

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide (CID 98476326) is (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide is C/C(=C\C(=O)NCc1nc(C2CC2)no1)c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
The InChIKey is UCAMUAYLJWJCHG-CSKARUKUSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-10(12-4-2-3-5-13(12)17)8-14(21)18-9-15-19-16(20-22-15)11-6-7-11/h2-5,8,11H,6-7,9H2,1H3,(H,18,21)/b10-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide has a molecular weight of 317.78 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]but-2-enamide is sourced from PubChem (CID 98476326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).