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

C12H18BrN3S — CID 80667495

IUPAC5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C12H18BrN3S/c1-7(2)11-14-12(17-15-11)16-9-3-4-10(16)6-8(13)5-9/h7-10H,3-6H2,1-2H3
InChIKeyDEYOWBYTHWHOED-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.56
Rot. Bonds2

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

5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole (PubChem CID 80667495) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole
PubChem CID80667495
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C12H18BrN3S/c1-7(2)11-14-12(17-15-11)16-9-3-4-10(16)6-8(13)5-9/h7-10H,3-6H2,1-2H3
InChIKeyDEYOWBYTHWHOED-UHFFFAOYSA-N
XLogP3.56
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.56
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-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole (CID 80667495) is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nsc(N2C3CCC2CC(Br)C3)n1.
What is the InChIKey of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is DEYOWBYTHWHOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-7(2)11-14-12(17-15-11)16-9-3-4-10(16)6-8(13)5-9/h7-10H,3-6H2,1-2H3.
What are the key properties of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole?
5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 316.27 g/mol, XLogP of 3.56, 2 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-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 80667495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).