2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole

C15H17FN4S — CID 10171807

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole
SMILESFc1ccccc1-c1nnc(N2CCN3CCC2CC3)s1
InChIInChI=1S/C15H17FN4S/c16-13-4-2-1-3-12(13)14-17-18-15(21-14)20-10-9-19-7-5-11(20)6-8-19/h1-4,11H,5-10H2
InChIKeyJRAXMCNAANZXMX-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.63
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole (PubChem CID 10171807) has the molecular formula C15H17FN4S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole
PubChem CID10171807
Molecular FormulaC15H17FN4S
Molecular Weight304.39 g/mol
Exact Mass304.12
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole
SMILESFc1ccccc1-c1nnc(N2CCN3CCC2CC3)s1
InChIInChI=1S/C15H17FN4S/c16-13-4-2-1-3-12(13)14-17-18-15(21-14)20-10-9-19-7-5-11(20)6-8-19/h1-4,11H,5-10H2
InChIKeyJRAXMCNAANZXMX-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.63
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[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole (CID 10171807) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole is Fc1ccccc1-c1nnc(N2CCN3CCC2CC3)s1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole?
The InChIKey is JRAXMCNAANZXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4S/c16-13-4-2-1-3-12(13)14-17-18-15(21-14)20-10-9-19-7-5-11(20)6-8-19/h1-4,11H,5-10H2.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole has a molecular weight of 304.39 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(2-fluorophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 10171807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).