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

C17H13Cl2N3O2S — CID 99996346

IUPAC(E)-3-(2,4-dichlorophenyl)-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(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N3O2S/c1-22(10-15-20-17(21-24-15)14-3-2-8-25-14)16(23)7-5-11-4-6-12(18)9-13(11)19/h2-9H,10H2,1H3/b7-5+
InChIKeyAVIMBGBNABYZNG-FNORWQNLSA-N
MW394.28 g/mol
LogP4.78
Rot. Bonds5

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

(E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide (PubChem CID 99996346) has the molecular formula C17H13Cl2N3O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
PubChem CID99996346
Molecular FormulaC17H13Cl2N3O2S
Molecular Weight394.28 g/mol
Exact Mass393.01
IUPAC Name(E)-3-(2,4-dichlorophenyl)-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(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2N3O2S/c1-22(10-15-20-17(21-24-15)14-3-2-8-25-14)16(23)7-5-11-4-6-12(18)9-13(11)19/h2-9H,10H2,1H3/b7-5+
InChIKeyAVIMBGBNABYZNG-FNORWQNLSA-N
XLogP4.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.78
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-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99996592
(E)-3-(2,4-dichlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99996340
(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 99998569
(1S,2S)-4,6-dichloro-1-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 51940905
(1R,2S)-4,6-dichloro-1-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 51940903
(E)-3-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 26268812
N-methyl-2-phenylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 50874859
2,4-dichloro-N-[5-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100760227
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18090220
(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
2-[methyl-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 55096844
1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 53278504

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide (CID 99996346) is (E)-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-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(Cl)cc1Cl.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The InChIKey is AVIMBGBNABYZNG-FNORWQNLSA-N. The full InChI is InChI=1S/C17H13Cl2N3O2S/c1-22(10-15-20-17(21-24-15)14-3-2-8-25-14)16(23)7-5-11-4-6-12(18)9-13(11)19/h2-9H,10H2,1H3/b7-5+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide has a molecular weight of 394.28 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 99996346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).