5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C20H19BrClN3O3S — CID 27841813

IUPAC5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H19BrClN3O3S/c21-13-1-3-15-16(11-13)20(28)25(19(15)27)6-5-18(26)24-9-7-23(8-10-24)12-14-2-4-17(22)29-14/h1-4,11H,5-10,12H2
InChIKeyKJKNXRTZGCEVLG-UHFFFAOYSA-N
MW496.81 g/mol
LogP3.49
Rot. Bonds5

About 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 27841813) has the molecular formula C20H19BrClN3O3S and a molecular weight of 496.81 g/mol. Its IUPAC name is 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID27841813
Molecular FormulaC20H19BrClN3O3S
Molecular Weight496.81 g/mol
Exact Mass495.00
IUPAC Name5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C20H19BrClN3O3S/c21-13-1-3-15-16(11-13)20(28)25(19(15)27)6-5-18(26)24-9-7-23(8-10-24)12-14-2-4-17(22)29-14/h1-4,11H,5-10,12H2
InChIKeyKJKNXRTZGCEVLG-UHFFFAOYSA-N
XLogP3.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.81
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55461451
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
5-bromo-2-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55955198
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-5-hydroxypentan-1-one
CID 79199876
5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 25398344
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548
2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 31011197
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
3-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 64684882
4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 113202269

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 27841813) is 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is KJKNXRTZGCEVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O3S/c21-13-1-3-15-16(11-13)20(28)25(19(15)27)6-5-18(26)24-9-7-23(8-10-24)12-14-2-4-17(22)29-14/h1-4,11H,5-10,12H2.
What are the key properties of 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 496.81 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 27841813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).