5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine

C14H18N4S — CID 43451270

IUPAC5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NC2CN3CCC2CC3)ccc2scnc12
InChIInChI=1S/C14H18N4S/c15-13-10(1-2-12-14(13)16-8-19-12)17-11-7-18-5-3-9(11)4-6-18/h1-2,8-9,11,17H,3-7,15H2
InChIKeyFJGZESNTCLOMMH-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.38
Rot. Bonds2

About 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine

5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine (PubChem CID 43451270) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine
PubChem CID43451270
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine
SMILESNc1c(NC2CN3CCC2CC3)ccc2scnc12
InChIInChI=1S/C14H18N4S/c15-13-10(1-2-12-14(13)16-8-19-12)17-11-7-18-5-3-9(11)4-6-18/h1-2,8-9,11,17H,3-7,15H2
InChIKeyFJGZESNTCLOMMH-UHFFFAOYSA-N
XLogP2.38
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine?
The IUPAC name of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine (CID 43451270) is 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine.
What is the SMILES notation for 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine?
The canonical SMILES for 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine is Nc1c(NC2CN3CCC2CC3)ccc2scnc12.
What is the InChIKey of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine?
The InChIKey is FJGZESNTCLOMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c15-13-10(1-2-12-14(13)16-8-19-12)17-11-7-18-5-3-9(11)4-6-18/h1-2,8-9,11,17H,3-7,15H2.
What are the key properties of 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine?
5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine has a molecular weight of 274.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-azabicyclo[2.2.2]octan-3-yl)-1,3-benzothiazole-4,5-diamine is sourced from PubChem (CID 43451270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).