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

C25H20ClN3O2 — CID 171136494

IUPACN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C25H20ClN3O2/c26-21-14-12-20(13-15-21)24-28-25(31-29-24)22(17-19-9-5-2-6-10-19)27-23(30)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,27,30)
InChIKeyGKAYPOJVESGBRE-UHFFFAOYSA-N
MW429.91 g/mol
LogP5.50
Rot. Bonds7

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

N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide (PubChem CID 171136494) has the molecular formula C25H20ClN3O2 and a molecular weight of 429.91 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
PubChem CID171136494
Molecular FormulaC25H20ClN3O2
Molecular Weight429.91 g/mol
Exact Mass429.12
IUPAC NameN-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C25H20ClN3O2/c26-21-14-12-20(13-15-21)24-28-25(31-29-24)22(17-19-9-5-2-6-10-19)27-23(30)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,27,30)
InChIKeyGKAYPOJVESGBRE-UHFFFAOYSA-N
XLogP5.50
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.91
LogP ≤ 55.50
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

(E)-N-[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413897
(E)-N-[(1S)-1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 97413880
tert-butyl N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]carbamate
CID 74510096
(E)-N-[(1R,2S)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-3-phenylprop-2-enamide
CID 98370304
2-(4-chlorophenoxy)-N-[(1S)-1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]acetamide
CID 93117442
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
N-[1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-2-phenylmethoxyacetamide
CID 42797778
3-cyclopentyl-N-[2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 42883827
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]benzamide
CID 120866059
(E)-N-[(1R)-1-[5-(azepan-1-yl)-1,3,4-oxadiazol-2-yl]-2-phenylethyl]-3-phenylprop-2-enamide
CID 95099656
3-phenyl-N-[1-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]ethyl]prop-2-enamide
CID 78111196
(1R)-N-[(1S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 25472911

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide (CID 171136494) is N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
The InChIKey is GKAYPOJVESGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O2/c26-21-14-12-20(13-15-21)24-28-25(31-29-24)22(17-19-9-5-2-6-10-19)27-23(30)16-11-18-7-3-1-4-8-18/h1-16,22H,17H2,(H,27,30).
What are the key properties of N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide?
N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide has a molecular weight of 429.91 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171136494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).