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

C19H17N3O4S — CID 99997359

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
SMILESCCN(Cc1nc(-c2cccs2)no1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4S/c1-2-22(11-17-20-19(21-26-17)16-4-3-9-27-16)18(23)8-6-13-5-7-14-15(10-13)25-12-24-14/h3-10H,2,11-12H2,1H3/b8-6+
InChIKeyIAFVIJSRTZQYMK-SOFGYWHQSA-N
MW383.43 g/mol
LogP3.59
Rot. Bonds6

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

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide (PubChem CID 99997359) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
PubChem CID99997359
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
SMILESCCN(Cc1nc(-c2cccs2)no1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C19H17N3O4S/c1-2-22(11-17-20-19(21-26-17)16-4-3-9-27-16)18(23)8-6-13-5-7-14-15(10-13)25-12-24-14/h3-10H,2,11-12H2,1H3/b8-6+
InChIKeyIAFVIJSRTZQYMK-SOFGYWHQSA-N
XLogP3.59
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 67516260
(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-(1,3-benzodioxol-5-yl)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
CID 99997319
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-2-ylmethyl)prop-2-enamide
CID 67516457
(E)-3-(1,3-benzodioxol-5-yl)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99997340
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 16870189
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951743
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 135821013
methyl 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl-ethylamino]acetate
CID 76899054
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)prop-2-enamide
CID 71802026
5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9137704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide is CCN(Cc1nc(-c2cccs2)no1)C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
The InChIKey is IAFVIJSRTZQYMK-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-2-22(11-17-20-19(21-26-17)16-4-3-9-27-16)18(23)8-6-13-5-7-14-15(10-13)25-12-24-14/h3-10H,2,11-12H2,1H3/b8-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide has a molecular weight of 383.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide is sourced from PubChem (CID 99997359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).