2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione

C27H24N4O2S — CID 139959542

IUPAC2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CN2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C27H24N4O2S/c32-26-21-5-1-2-6-22(21)27(33)31(26)18-20-11-9-19(10-12-20)17-29-13-15-30(16-14-29)25-23-7-3-4-8-24(23)34-28-25/h1-12H,13-18H2
InChIKeyCLYBCVNXZRZUJX-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.41
Rot. Bonds5

About 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 139959542) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID139959542
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CN2CCN(c3nsc4ccccc34)CC2)cc1
InChIInChI=1S/C27H24N4O2S/c32-26-21-5-1-2-6-22(21)27(33)31(26)18-20-11-9-19(10-12-20)17-29-13-15-30(16-14-29)25-23-7-3-4-8-24(23)34-28-25/h1-12H,13-18H2
InChIKeyCLYBCVNXZRZUJX-UHFFFAOYSA-N
XLogP4.41
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]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

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione;hydrochloride
CID 67835829
2-[[2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]isoindole-1,3-dione
CID 67444593
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 10873758
6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 67576238
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
CID 166600533
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
1-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4,4-diethylpiperidine-2,6-dione
CID 13232494
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-3H-isoindol-1-one
CID 67836068
3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole
CID 155823239
[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 145113225

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione (CID 139959542) is 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(CN2CCN(c3nsc4ccccc34)CC2)cc1.
What is the InChIKey of 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is CLYBCVNXZRZUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c32-26-21-5-1-2-6-22(21)27(33)31(26)18-20-11-9-19(10-12-20)17-29-13-15-30(16-14-29)25-23-7-3-4-8-24(23)34-28-25/h1-12H,13-18H2.
What are the key properties of 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 468.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 139959542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).