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

C10H14BrN3S — CID 80667702

IUPAC5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C10H14BrN3S/c1-6-12-10(15-13-6)14-8-2-3-9(14)5-7(11)4-8/h7-9H,2-5H2,1H3
InChIKeySYGTVIIDSFMICG-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.74
Rot. Bonds1

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

5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole (PubChem CID 80667702) has the molecular formula C10H14BrN3S and a molecular weight of 288.21 g/mol. Its IUPAC name is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole
PubChem CID80667702
Molecular FormulaC10H14BrN3S
Molecular Weight288.21 g/mol
Exact Mass287.01
IUPAC Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C10H14BrN3S/c1-6-12-10(15-13-6)14-8-2-3-9(14)5-7(11)4-8/h7-9H,2-5H2,1H3
InChIKeySYGTVIIDSFMICG-UHFFFAOYSA-N
XLogP2.74
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.74
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-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole (CID 80667702) is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole is Cc1nsc(N2C3CCC2CC(Br)C3)n1.
What is the InChIKey of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole?
The InChIKey is SYGTVIIDSFMICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3S/c1-6-12-10(15-13-6)14-8-2-3-9(14)5-7(11)4-8/h7-9H,2-5H2,1H3.
What are the key properties of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole?
5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-1,2,4-thiadiazole has a molecular weight of 288.21 g/mol, XLogP of 2.74, 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-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 80667702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).