2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C25H24ClN5O4 — CID 55488822

IUPAC2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C25H24ClN5O4/c26-18-9-7-17(8-10-18)23-27-21(35-28-23)16-29-12-14-30(15-13-29)22(32)6-3-11-31-24(33)19-4-1-2-5-20(19)25(31)34/h1-2,4-5,7-10H,3,6,11-16H2
InChIKeyQOMJMDIJLPIUKN-UHFFFAOYSA-N
MW493.95 g/mol
LogP3.11
Rot. Bonds7

About 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 55488822) has the molecular formula C25H24ClN5O4 and a molecular weight of 493.95 g/mol. Its IUPAC name is 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID55488822
Molecular FormulaC25H24ClN5O4
Molecular Weight493.95 g/mol
Exact Mass493.15
IUPAC Name2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C25H24ClN5O4/c26-18-9-7-17(8-10-18)23-27-21(35-28-23)16-29-12-14-30(15-13-29)22(32)6-3-11-31-24(33)19-4-1-2-5-20(19)25(31)34/h1-2,4-5,7-10H,3,6,11-16H2
InChIKeyQOMJMDIJLPIUKN-UHFFFAOYSA-N
XLogP3.11
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 134051852
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
1-[3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]quinazoline-2,4-dione
CID 37085670
3-[4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 16619212
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 55502619
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 37085848
3-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 34526668
N-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 39586077
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylbutanamide
CID 5308040

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 55488822) is 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is QOMJMDIJLPIUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O4/c26-18-9-7-17(8-10-18)23-27-21(35-28-23)16-29-12-14-30(15-13-29)22(32)6-3-11-31-24(33)19-4-1-2-5-20(19)25(31)34/h1-2,4-5,7-10H,3,6,11-16H2.
What are the key properties of 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 493.95 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 55488822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).