2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride

C24H26ClN3O2S — CID 67836671

IUPAC2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2csc3ccccc23)CC1
InChIInChI=1S/C24H25N3O2S.ClH/c28-23-18-7-1-2-8-19(18)24(29)27(23)12-6-5-11-25-13-15-26(16-14-25)21-17-30-22-10-4-3-9-20(21)22;/h1-4,7-10,17H,5-6,11-16H2;1H
InChIKeyFWBOXOKDYGUEMQ-UHFFFAOYSA-N
MW456.01 g/mol
LogP4.52
Rot. Bonds6

About 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride

2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride (PubChem CID 67836671) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride
PubChem CID67836671
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2csc3ccccc23)CC1
InChIInChI=1S/C24H25N3O2S.ClH/c28-23-18-7-1-2-8-19(18)24(29)27(23)12-6-5-11-25-13-15-26(16-14-25)21-17-30-22-10-4-3-9-20(21)22;/h1-4,7-10,17H,5-6,11-16H2;1H
InChIKeyFWBOXOKDYGUEMQ-UHFFFAOYSA-N
XLogP4.52
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.01
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride 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

2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 51357647
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 66884891
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]-1-thia-3-azaspiro[4.5]decan-4-one;but-2-enedioic acid
CID 173285807
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride (CID 67836671) is 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2csc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride?
The InChIKey is FWBOXOKDYGUEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2S.ClH/c28-23-18-7-1-2-8-19(18)24(29)27(23)12-6-5-11-25-13-15-26(16-14-25)21-17-30-22-10-4-3-9-20(21)22;/h1-4,7-10,17H,5-6,11-16H2;1H.
What are the key properties of 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride?
2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride has a molecular weight of 456.01 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-benzothiophen-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 67836671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).