5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole

C13H19N3OS — CID 58792127

IUPAC5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole
SMILESCCC#CCOc1nsc(N2CCCCCC2)n1
InChIInChI=1S/C13H19N3OS/c1-2-3-8-11-17-12-14-13(18-15-12)16-9-6-4-5-7-10-16/h2,4-7,9-11H2,1H3
InChIKeyTUTJFESFRDGPJK-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.71
Rot. Bonds3

About 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole

5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole (PubChem CID 58792127) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole
PubChem CID58792127
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole
SMILESCCC#CCOc1nsc(N2CCCCCC2)n1
InChIInChI=1S/C13H19N3OS/c1-2-3-8-11-17-12-14-13(18-15-12)16-9-6-4-5-7-10-16/h2,4-7,9-11H2,1H3
InChIKeyTUTJFESFRDGPJK-UHFFFAOYSA-N
XLogP2.71
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole?
The IUPAC name of 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole (CID 58792127) is 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole.
What is the SMILES notation for 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole?
The canonical SMILES for 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole is CCC#CCOc1nsc(N2CCCCCC2)n1.
What is the InChIKey of 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole?
The InChIKey is TUTJFESFRDGPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-3-8-11-17-12-14-13(18-15-12)16-9-6-4-5-7-10-16/h2,4-7,9-11H2,1H3.
What are the key properties of 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole?
5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole has a molecular weight of 265.38 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole is sourced from PubChem (CID 58792127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).