3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole

C11H15N3OS — CID 58792105

IUPAC3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(N2CCCCC2)n1
InChIInChI=1S/C11H15N3OS/c1-2-3-9-15-10-12-11(16-13-10)14-7-5-4-6-8-14/h4-9H2,1H3
InChIKeyMXDBDZMAZGGTHE-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.93
Rot. Bonds3

About 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole

3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole (PubChem CID 58792105) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
PubChem CID58792105
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(N2CCCCC2)n1
InChIInChI=1S/C11H15N3OS/c1-2-3-9-15-10-12-11(16-13-10)14-7-5-4-6-8-14/h4-9H2,1H3
InChIKeyMXDBDZMAZGGTHE-UHFFFAOYSA-N
XLogP1.93
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.93
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 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
The IUPAC name of 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole (CID 58792105) is 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole is CC#CCOc1nsc(N2CCCCC2)n1.
What is the InChIKey of 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
The InChIKey is MXDBDZMAZGGTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-2-3-9-15-10-12-11(16-13-10)14-7-5-4-6-8-14/h4-9H2,1H3.
What are the key properties of 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole?
3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole has a molecular weight of 237.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole is sourced from PubChem (CID 58792105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).