(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide

C26H21N3O4 — CID 97413880

IUPAC(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C26H21N3O4/c30-24(14-11-18-7-3-1-4-8-18)27-21(15-19-9-5-2-6-10-19)26-28-25(29-33-26)20-12-13-22-23(16-20)32-17-31-22/h1-14,16,21H,15,17H2,(H,27,30)/b14-11+/t21-/m0/s1
InChIKeyOTJLQCRUAZMYCU-KVDXNUTJSA-N
MW439.47 g/mol
LogP4.58
Rot. Bonds7

About (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide

(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide (PubChem CID 97413880) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
PubChem CID97413880
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C26H21N3O4/c30-24(14-11-18-7-3-1-4-8-18)27-21(15-19-9-5-2-6-10-19)26-28-25(29-33-26)20-12-13-22-23(16-20)32-17-31-22/h1-14,16,21H,15,17H2,(H,27,30)/b14-11+/t21-/m0/s1
InChIKeyOTJLQCRUAZMYCU-KVDXNUTJSA-N
XLogP4.58
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-3-phenylprop-2-enamide
CID 171136426
(E)-N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413897
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 171136494
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-phenyl-2-(triazol-2-yl)ethyl]prop-2-enamide
CID 121176257
N-[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]furan-2-carboxamide
CID 91635492
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 95099656
(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
CID 98370304
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-2-phenoxyacetamide
CID 42797745

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide (CID 97413880) is (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The InChIKey is OTJLQCRUAZMYCU-KVDXNUTJSA-N. The full InChI is InChI=1S/C26H21N3O4/c30-24(14-11-18-7-3-1-4-8-18)27-21(15-19-9-5-2-6-10-19)26-28-25(29-33-26)20-12-13-22-23(16-20)32-17-31-22/h1-14,16,21H,15,17H2,(H,27,30)/b14-11+/t21-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide has a molecular weight of 439.47 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 97413880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).