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

C22H22N4O2S — CID 10645029

IUPAC2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2S/c27-21-16-6-1-2-7-17(16)22(28)26(21)11-5-10-24-12-14-25(15-13-24)20-18-8-3-4-9-19(18)29-23-20/h1-4,6-9H,5,10-15H2
InChIKeyUHYQVVJUEINPTK-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.10
Rot. Bonds5

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

2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 10645029) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione
PubChem CID10645029
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2S/c27-21-16-6-1-2-7-17(16)22(28)26(21)11-5-10-24-12-14-25(15-13-24)20-18-8-3-4-9-19(18)29-23-20/h1-4,6-9H,5,10-15H2
InChIKeyUHYQVVJUEINPTK-UHFFFAOYSA-N
XLogP3.10
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione with MolForge

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Related Compounds

Lurasidone
CID 213046
Lurasidone Hydrochloride
CID 11237860
Perospirone
CID 115368
SM 9018
CID 115367
Tiospirone
CID 55752
1192U90
CID 127912
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 10002242
N-[4-{4-(1,2-benzisothiazol-3-yl)-1-piperazinyl}butyl]phthalimide
CID 10093606
3-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3H-quinazolin-4-one
CID 10454774
2-[4-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14096630
C28H36N4O2S
CID 44210114
2-[6-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-hexyl]-isoindole-1,3-dione
CID 44286416

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione (CID 10645029) is 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is UHYQVVJUEINPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21-16-6-1-2-7-17(16)22(28)26(21)11-5-10-24-12-14-25(15-13-24)20-18-8-3-4-9-19(18)29-23-20/h1-4,6-9H,5,10-15H2.
What are the key properties of 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 406.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 10645029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).