3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole

C15H23N3OS — CID 58792109

IUPAC3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(N2CC(CC)CC(CC)C2)n1
InChIInChI=1S/C15H23N3OS/c1-4-7-8-19-14-16-15(20-17-14)18-10-12(5-2)9-13(6-3)11-18/h12-13H,5-6,8-11H2,1-3H3
InChIKeyVCTUMNBHEOUTQU-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.20
Rot. Bonds5

About 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole

3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole (PubChem CID 58792109) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole
PubChem CID58792109
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(N2CC(CC)CC(CC)C2)n1
InChIInChI=1S/C15H23N3OS/c1-4-7-8-19-14-16-15(20-17-14)18-10-12(5-2)9-13(6-3)11-18/h12-13H,5-6,8-11H2,1-3H3
InChIKeyVCTUMNBHEOUTQU-UHFFFAOYSA-N
XLogP3.20
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.20
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-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole?
The IUPAC name of 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole (CID 58792109) is 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole?
The canonical SMILES for 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole is CC#CCOc1nsc(N2CC(CC)CC(CC)C2)n1.
What is the InChIKey of 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole?
The InChIKey is VCTUMNBHEOUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-4-7-8-19-14-16-15(20-17-14)18-10-12(5-2)9-13(6-3)11-18/h12-13H,5-6,8-11H2,1-3H3.
What are the key properties of 3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole?
3-but-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole has a molecular weight of 293.44 g/mol, XLogP of 3.20, 5 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-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 58792109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).