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

C17H14FN3O2S — CID 99996592

IUPAC(E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc(-c2cccs2)no1)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2S/c1-21(16(22)9-6-12-4-7-13(18)8-5-12)11-15-19-17(20-23-15)14-3-2-10-24-14/h2-10H,11H2,1H3/b9-6+
InChIKeyIMWKQVJCWVCAGK-RMKNXTFCSA-N
MW343.38 g/mol
LogP3.61
Rot. Bonds5

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

(E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide (PubChem CID 99996592) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
PubChem CID99996592
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name(E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
SMILESCN(Cc1nc(-c2cccs2)no1)C(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C17H14FN3O2S/c1-21(16(22)9-6-12-4-7-13(18)8-5-12)11-15-19-17(20-23-15)14-3-2-10-24-14/h2-10H,11H2,1H3/b9-6+
InChIKeyIMWKQVJCWVCAGK-RMKNXTFCSA-N
XLogP3.61
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99996346
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99997359
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
N-methyl-2-phenylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874859
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
4-fluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27261087
N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 60559206
2-benzylsulfanyl-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874795
(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 99998569
1-[1-(4-fluorophenyl)pyrazol-4-yl]-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 28955690
(E)-3-(4-fluorophenyl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047167
1,1-difluoro-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-2-one
CID 63346751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide (CID 99996592) is (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide is CN(Cc1nc(-c2cccs2)no1)C(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The InChIKey is IMWKQVJCWVCAGK-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-21(16(22)9-6-12-4-7-13(18)8-5-12)11-15-19-17(20-23-15)14-3-2-10-24-14/h2-10H,11H2,1H3/b9-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide has a molecular weight of 343.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 99996592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).