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

C13H21N3OS — CID 114199743

IUPAC5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(OC2CC3CCC(C2)N3)n1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)11-15-12(18-16-11)17-10-6-8-4-5-9(7-10)14-8/h8-10,14H,4-7H2,1-3H3
InChIKeyOEUUTXQXFGTMEE-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.50
Rot. Bonds2

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

5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole (PubChem CID 114199743) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole
PubChem CID114199743
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole
SMILESCC(C)(C)c1nsc(OC2CC3CCC(C2)N3)n1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)11-15-12(18-16-11)17-10-6-8-4-5-9(7-10)14-8/h8-10,14H,4-7H2,1-3H3
InChIKeyOEUUTXQXFGTMEE-UHFFFAOYSA-N
XLogP2.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole (CID 114199743) is 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole is CC(C)(C)c1nsc(OC2CC3CCC(C2)N3)n1.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole?
The InChIKey is OEUUTXQXFGTMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(2,3)11-15-12(18-16-11)17-10-6-8-4-5-9(7-10)14-8/h8-10,14H,4-7H2,1-3H3.
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole?
5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole has a molecular weight of 267.40 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-tert-butyl-1,2,4-thiadiazole is sourced from PubChem (CID 114199743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).