4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole

C11H16ClN3S — CID 96535716

IUPAC4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole
SMILESClc1snnc1CN1C[C@@H]2CCCCC[C@H]21
InChIInChI=1S/C11H16ClN3S/c12-11-9(13-14-16-11)7-15-6-8-4-2-1-3-5-10(8)15/h8,10H,1-7H2/t8-,10+/m0/s1
InChIKeyZFBNQTYBFJWFOR-WCBMZHEXSA-N
MW257.79 g/mol
LogP2.96
Rot. Bonds2

About 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole

4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole (PubChem CID 96535716) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole.

Molecular Properties

Compound Name4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole
PubChem CID96535716
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole
SMILESClc1snnc1CN1C[C@@H]2CCCCC[C@H]21
InChIInChI=1S/C11H16ClN3S/c12-11-9(13-14-16-11)7-15-6-8-4-2-1-3-5-10(8)15/h8,10H,1-7H2/t8-,10+/m0/s1
InChIKeyZFBNQTYBFJWFOR-WCBMZHEXSA-N
XLogP2.96
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole?
The IUPAC name of 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole (CID 96535716) is 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole.
What is the SMILES notation for 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole?
The canonical SMILES for 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole is Clc1snnc1CN1C[C@@H]2CCCCC[C@H]21.
What is the InChIKey of 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole?
The InChIKey is ZFBNQTYBFJWFOR-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16ClN3S/c12-11-9(13-14-16-11)7-15-6-8-4-2-1-3-5-10(8)15/h8,10H,1-7H2/t8-,10+/m0/s1.
What are the key properties of 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole?
4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole has a molecular weight of 257.79 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,7R)-8-azabicyclo[5.2.0]nonan-8-yl]methyl]-5-chlorothiadiazole is sourced from PubChem (CID 96535716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).