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

C23H24N4O2S — CID 10093606

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H24N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h1-4,7-10H,5-6,11-16H2
InChIKeyYKKGANFNJXSMSN-UHFFFAOYSA-N
MW420.54 g/mol
LogP3.49
Rot. Bonds6

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

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 10093606) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID10093606
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H24N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h1-4,7-10H,5-6,11-16H2
InChIKeyYKKGANFNJXSMSN-UHFFFAOYSA-N
XLogP3.49
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Lurasidone
CID 213046
Lurasidone Hydrochloride
CID 11237860
Perospirone
CID 115368
SM 9018
CID 115367
Tiospirone
CID 55752
8-(4-(4-(1,2-Benzisothiazol-3-yl)-1-piperazinyl)butyl)-8-azaspiro(4.5)decane-7,9-dione hydrochloride
CID 55751
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 10002242
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
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
5-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-1-ethyl-1,3-dihydro-indol-2-one
CID 10645038

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 10093606) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is YKKGANFNJXSMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h1-4,7-10H,5-6,11-16H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 420.54 g/mol, XLogP of 3.49, 6 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]butyl]isoindole-1,3-dione is sourced from PubChem (CID 10093606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).