5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole

C13H19N3OS — CID 112747594

IUPAC5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(OC2C3CC4CNC2C4C3)n1
InChIInChI=1S/C13H19N3OS/c1-2-3-10-15-13(18-16-10)17-12-7-4-8-6-14-11(12)9(8)5-7/h7-9,11-12,14H,2-6H2,1H3
InChIKeyMSRDBMCUNFPCAK-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.87
Rot. Bonds4

About 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole

5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole (PubChem CID 112747594) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole
PubChem CID112747594
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole
SMILESCCCc1nsc(OC2C3CC4CNC2C4C3)n1
InChIInChI=1S/C13H19N3OS/c1-2-3-10-15-13(18-16-10)17-12-7-4-8-6-14-11(12)9(8)5-7/h7-9,11-12,14H,2-6H2,1H3
InChIKeyMSRDBMCUNFPCAK-UHFFFAOYSA-N
XLogP1.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole?
The IUPAC name of 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole (CID 112747594) is 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole?
The canonical SMILES for 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole is CCCc1nsc(OC2C3CC4CNC2C4C3)n1.
What is the InChIKey of 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole?
The InChIKey is MSRDBMCUNFPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-3-10-15-13(18-16-10)17-12-7-4-8-6-14-11(12)9(8)5-7/h7-9,11-12,14H,2-6H2,1H3.
What are the key properties of 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole?
5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole has a molecular weight of 265.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azatricyclo[4.2.1.03,7]nonan-2-yloxy)-3-propyl-1,2,4-thiadiazole is sourced from PubChem (CID 112747594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).