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

C9H14N4S — CID 22245701

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole
SMILESc1nnc(N2CCN3CCC2CC3)s1
InChIInChI=1S/C9H14N4S/c1-3-12-4-2-8(1)13(6-5-12)9-11-10-7-14-9/h7-8H,1-6H2
InChIKeyCNDJXRFLZRKMJL-UHFFFAOYSA-N
MW210.31 g/mol
LogP0.82
Rot. Bonds1

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

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole (PubChem CID 22245701) has the molecular formula C9H14N4S and a molecular weight of 210.31 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole
PubChem CID22245701
Molecular FormulaC9H14N4S
Molecular Weight210.31 g/mol
Exact Mass210.09
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole
SMILESc1nnc(N2CCN3CCC2CC3)s1
InChIInChI=1S/C9H14N4S/c1-3-12-4-2-8(1)13(6-5-12)9-11-10-7-14-9/h7-8H,1-6H2
InChIKeyCNDJXRFLZRKMJL-UHFFFAOYSA-N
XLogP0.82
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.31
LogP ≤ 50.82
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)-1,3,4-thiadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole (CID 22245701) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole is c1nnc(N2CCN3CCC2CC3)s1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole?
The InChIKey is CNDJXRFLZRKMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4S/c1-3-12-4-2-8(1)13(6-5-12)9-11-10-7-14-9/h7-8H,1-6H2.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-1,3,4-thiadiazole has a molecular weight of 210.31 g/mol, XLogP of 0.82, 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[3.2.2]nonan-4-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 22245701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).