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

C12H18BrN3S — CID 80667910

IUPAC5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C12H18BrN3S/c1-2-3-11-14-12(17-15-11)16-9-4-5-10(16)7-8(13)6-9/h8-10H,2-7H2,1H3
InChIKeyDQORFSNOVNZBNT-UHFFFAOYSA-N
MW316.27 g/mol
LogP3.39
Rot. Bonds3

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

5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole (PubChem CID 80667910) 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-propyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole
PubChem CID80667910
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(N2C3CCC2CC(Br)C3)n1
InChIInChI=1S/C12H18BrN3S/c1-2-3-11-14-12(17-15-11)16-9-4-5-10(16)7-8(13)6-9/h8-10H,2-7H2,1H3
InChIKeyDQORFSNOVNZBNT-UHFFFAOYSA-N
XLogP3.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 53.39
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-propyl-1,2,4-thiadiazole?
The IUPAC name of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole (CID 80667910) is 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole is CCCc1nsc(N2C3CCC2CC(Br)C3)n1.
What is the InChIKey of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole?
The InChIKey is DQORFSNOVNZBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-2-3-11-14-12(17-15-11)16-9-4-5-10(16)7-8(13)6-9/h8-10H,2-7H2,1H3.
What are the key properties of 5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole?
5-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-propyl-1,2,4-thiadiazole has a molecular weight of 316.27 g/mol, XLogP of 3.39, 3 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-propyl-1,2,4-thiadiazole is sourced from PubChem (CID 80667910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).