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

C23H20N4O2S — CID 10740625

IUPAC2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H20N4O2S/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,11-16H2
InChIKeyLFDFDERYUSRWCV-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.72
Rot. Bonds3

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

2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione (PubChem CID 10740625) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione
PubChem CID10740625
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC#CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C23H20N4O2S/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,11-16H2
InChIKeyLFDFDERYUSRWCV-UHFFFAOYSA-N
XLogP2.72
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]but-2-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione (CID 10740625) is 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC#CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione?
The InChIKey is LFDFDERYUSRWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/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,11-16H2.
What are the key properties of 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione?
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]but-2-ynyl]isoindole-1,3-dione has a molecular weight of 416.51 g/mol, XLogP of 2.72, 3 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]but-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 10740625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).