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

C10H14ClN3S — CID 65208467

IUPAC2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C3CCC2CC(Cl)C3)s1
InChIInChI=1S/C10H14ClN3S/c1-6-12-13-10(15-6)14-8-2-3-9(14)5-7(11)4-8/h7-9H,2-5H2,1H3
InChIKeyLCYQTTKRSZOYTP-UHFFFAOYSA-N
MW243.76 g/mol
LogP2.59
Rot. Bonds1

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

2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole (PubChem CID 65208467) has the molecular formula C10H14ClN3S and a molecular weight of 243.76 g/mol. Its IUPAC name is 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole
PubChem CID65208467
Molecular FormulaC10H14ClN3S
Molecular Weight243.76 g/mol
Exact Mass243.06
IUPAC Name2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C3CCC2CC(Cl)C3)s1
InChIInChI=1S/C10H14ClN3S/c1-6-12-13-10(15-6)14-8-2-3-9(14)5-7(11)4-8/h7-9H,2-5H2,1H3
InChIKeyLCYQTTKRSZOYTP-UHFFFAOYSA-N
XLogP2.59
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.76
LogP ≤ 52.59
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 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole (CID 65208467) is 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2C3CCC2CC(Cl)C3)s1.
What is the InChIKey of 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole?
The InChIKey is LCYQTTKRSZOYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3S/c1-6-12-13-10(15-6)14-8-2-3-9(14)5-7(11)4-8/h7-9H,2-5H2,1H3.
What are the key properties of 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole?
2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole has a molecular weight of 243.76 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 65208467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).