(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one

C25H28N4O3 — CID 24614341

IUPAC(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(C)cc4C)CC3)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-18-4-5-20(19(2)16-18)8-11-24(30)29-14-12-28(13-15-29)17-23-26-25(27-32-23)21-6-9-22(31-3)10-7-21/h4-11,16H,12-15,17H2,1-3H3/b11-8+
InChIKeyMWISUWDNODAWNQ-DHZHZOJOSA-N
MW432.52 g/mol
LogP3.72
Rot. Bonds6

About (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 24614341) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID24614341
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(C)cc4C)CC3)n2)cc1
InChIInChI=1S/C25H28N4O3/c1-18-4-5-20(19(2)16-18)8-11-24(30)29-14-12-28(13-15-29)17-23-26-25(27-32-23)21-6-9-22(31-3)10-7-21/h4-11,16H,12-15,17H2,1-3H3/b11-8+
InChIKeyMWISUWDNODAWNQ-DHZHZOJOSA-N
XLogP3.72
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 24614326
3-(2,4-dimethoxyphenyl)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]prop-2-en-1-one
CID 55647277
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 30461958
2-(2,4-dimethoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 25491608
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 55506326
3-(4-methoxyphenyl)-5-[[4-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55648707
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 55506327
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 17481191
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butan-1-one
CID 39686604
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(5-methyl-1H-indazol-3-yl)methanone
CID 78859011
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 24614341) is (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(C)cc4C)CC3)n2)cc1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MWISUWDNODAWNQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18-4-5-20(19(2)16-18)8-11-24(30)29-14-12-28(13-15-29)17-23-26-25(27-32-23)21-6-9-22(31-3)10-7-21/h4-11,16H,12-15,17H2,1-3H3/b11-8+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 432.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 24614341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).