(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide

C19H15BrClN3O2 — CID 99998569

IUPAC(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
SMILESCN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C19H15BrClN3O2/c1-24(18(25)10-7-13-5-8-16(21)9-6-13)12-17-22-19(23-26-17)14-3-2-4-15(20)11-14/h2-11H,12H2,1H3/b10-7+
InChIKeyXTCWMWKOKNCFLK-JXMROGBWSA-N
MW432.71 g/mol
LogP4.82
Rot. Bonds5

About (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide

(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide (PubChem CID 99998569) has the molecular formula C19H15BrClN3O2 and a molecular weight of 432.71 g/mol. Its IUPAC name is (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
PubChem CID99998569
Molecular FormulaC19H15BrClN3O2
Molecular Weight432.71 g/mol
Exact Mass431.00
IUPAC Name(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
SMILESCN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C19H15BrClN3O2/c1-24(18(25)10-7-13-5-8-16(21)9-6-13)12-17-22-19(23-26-17)14-3-2-4-15(20)11-14/h2-11H,12H2,1H3/b10-7+
InChIKeyXTCWMWKOKNCFLK-JXMROGBWSA-N
XLogP4.82
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.71
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 100591109
(E)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 99995976
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
(E)-3-(4-methoxyphenyl)-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 50874817
(E)-3-(4-chlorophenyl)-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99998559
(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
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100773618
(E)-3-(1,3-benzodioxol-5-yl)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylprop-2-enamide
CID 99997340
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951743
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
(E)-3-(4-fluorophenyl)-N-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enamide
CID 99996592

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide (CID 99998569) is (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide is CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
The InChIKey is XTCWMWKOKNCFLK-JXMROGBWSA-N. The full InChI is InChI=1S/C19H15BrClN3O2/c1-24(18(25)10-7-13-5-8-16(21)9-6-13)12-17-22-19(23-26-17)14-3-2-4-15(20)11-14/h2-11H,12H2,1H3/b10-7+.
What are the key properties of (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide?
(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide has a molecular weight of 432.71 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 99998569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).