(E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide

C18H22ClN3O2 — CID 110311130

IUPAC(E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1noc(C(C)(C)C)n1
InChIInChI=1S/C18H22ClN3O2/c1-12(11-13-5-7-14(19)8-6-13)16(23)20-10-9-15-21-17(24-22-15)18(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,20,23)/b12-11+
InChIKeyJKESFMXOCNHALH-VAWYXSNFSA-N
MW347.85 g/mol
LogP3.78
Rot. Bonds5

About (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide

(E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide (PubChem CID 110311130) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
PubChem CID110311130
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1noc(C(C)(C)C)n1
InChIInChI=1S/C18H22ClN3O2/c1-12(11-13-5-7-14(19)8-6-13)16(23)20-10-9-15-21-17(24-22-15)18(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,20,23)/b12-11+
InChIKeyJKESFMXOCNHALH-VAWYXSNFSA-N
XLogP3.78
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.78
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

N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-4-chlorobenzamide
CID 110294332
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(3,4-dichlorophenyl)-3-methylbutanamide
CID 110311155
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-2-ethylbutanamide
CID 110294284
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylbenzamide
CID 110294288
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-4-methoxybenzamide
CID 110294299
(Z)-3-(4-chlorophenyl)-N-[3-(2-hydroxyethoxy)propyl]-2-methylprop-2-enamide
CID 110026658
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methylbenzamide
CID 110294289
(E)-3-(4-chlorophenyl)-2-methyl-N-(2-morpholin-4-ylsulfonylethyl)prop-2-enamide
CID 110306701
3-tert-butyl-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 110632715
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(dimethylamino)pyridine-3-carboxamide
CID 110311138
(E)-3-(4-chlorophenyl)-2-methyl-N-(2-piperidin-1-ylsulfonylethyl)prop-2-enamide
CID 110306654
N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 110294380

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
The IUPAC name of (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide (CID 110311130) is (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide is C/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1noc(C(C)(C)C)n1.
What is the InChIKey of (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
The InChIKey is JKESFMXOCNHALH-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12(11-13-5-7-14(19)8-6-13)16(23)20-10-9-15-21-17(24-22-15)18(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,20,23)/b12-11+.
What are the key properties of (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide?
(E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide has a molecular weight of 347.85 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-(4-chlorophenyl)-2-methylprop-2-enamide is sourced from PubChem (CID 110311130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).