2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one

C23H26N4OS — CID 10046952

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H26N4OS/c28-23-19-8-2-1-7-18(19)17-27(23)12-6-5-11-25-13-15-26(16-14-25)22-20-9-3-4-10-21(20)29-24-22/h1-4,7-10H,5-6,11-17H2
InChIKeyZPAUMFOJNAADJN-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.85
Rot. Bonds6

About 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one (PubChem CID 10046952) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
PubChem CID10046952
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H26N4OS/c28-23-19-8-2-1-7-18(19)17-27(23)12-6-5-11-25-13-15-26(16-14-25)22-20-9-3-4-10-21(20)29-24-22/h1-4,7-10H,5-6,11-17H2
InChIKeyZPAUMFOJNAADJN-UHFFFAOYSA-N
XLogP3.85
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one (CID 10046952) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCCCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
The InChIKey is ZPAUMFOJNAADJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS/c28-23-19-8-2-1-7-18(19)17-27(23)12-6-5-11-25-13-15-26(16-14-25)22-20-9-3-4-10-21(20)29-24-22/h1-4,7-10H,5-6,11-17H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one has a molecular weight of 406.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3H-isoindol-1-one is sourced from PubChem (CID 10046952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).