2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C13H17N3OS — CID 79974612

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(C3CN4CCN3CC4)nc21
InChIInChI=1S/C13H17N3OS/c17-10-2-1-3-11-12(10)14-13(18-11)9-8-15-4-6-16(9)7-5-15/h9H,1-8H2
InChIKeyBFLMQVAZEARKMB-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.33
Rot. Bonds1

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 79974612) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID79974612
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(C3CN4CCN3CC4)nc21
InChIInChI=1S/C13H17N3OS/c17-10-2-1-3-11-12(10)14-13(18-11)9-8-15-4-6-16(9)7-5-15/h9H,1-8H2
InChIKeyBFLMQVAZEARKMB-UHFFFAOYSA-N
XLogP1.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 79974612) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(C3CN4CCN3CC4)nc21.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is BFLMQVAZEARKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c17-10-2-1-3-11-12(10)14-13(18-11)9-8-15-4-6-16(9)7-5-15/h9H,1-8H2.
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 263.37 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 79974612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).