5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole

C13H20BrN3S — CID 80666858

IUPAC5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C13H20BrN3S/c1-13(2,3)11-15-12(18-16-11)17-9-4-5-10(17)7-8(14)6-9/h8-10H,4-7H2,1-3H3
InChIKeyKLXRZHNNNTUCBC-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.73
Rot. Bonds1

About 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole

5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole (PubChem CID 80666858) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole
PubChem CID80666858
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C13H20BrN3S/c1-13(2,3)11-15-12(18-16-11)17-9-4-5-10(17)7-8(14)6-9/h8-10H,4-7H2,1-3H3
InChIKeyKLXRZHNNNTUCBC-UHFFFAOYSA-N
XLogP3.73
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole (CID 80666858) is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole is CC(C)(C)c1nsc(N2C3CCC2CC(Br)C3)n1.
What is the InChIKey of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole?
The InChIKey is KLXRZHNNNTUCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c1-13(2,3)11-15-12(18-16-11)17-9-4-5-10(17)7-8(14)6-9/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole?
5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole has a molecular weight of 330.30 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-tert-butyl-1,2,4-thiadiazole is sourced from PubChem (CID 80666858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).