3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

C12H14F3N3OS — CID 58792118

IUPAC3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F3N3OS/c1-2-3-7-19-10-16-11(20-17-10)18-6-4-5-9(8-18)12(13,14)15/h9H,4-8H2,1H3
InChIKeyVZRJIFJKEWYVHQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.72
Rot. Bonds3

About 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 58792118) has the molecular formula C12H14F3N3OS and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID58792118
Molecular FormulaC12H14F3N3OS
Molecular Weight305.33 g/mol
Exact Mass305.08
IUPAC Name3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCC#CCOc1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C12H14F3N3OS/c1-2-3-7-19-10-16-11(20-17-10)18-6-4-5-9(8-18)12(13,14)15/h9H,4-8H2,1H3
InChIKeyVZRJIFJKEWYVHQ-UHFFFAOYSA-N
XLogP2.72
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
CID 162603508
3-Pent-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
CID 11161067
5-(3-Methylpiperidin-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole
CID 58792100
3-But-2-ynoxy-5-piperidin-1-yl-1,2,4-thiadiazole
CID 58792105
3-But-2-ynoxy-5-(3,5-diethylpiperidin-1-yl)-1,2,4-thiadiazole
CID 58792109
3-(2-Propynyloxy)-5-(3,5-dimethylpiperidino)-1,2,4-thiadiazole
CID 58792115
5-(4-Methylpiperidin-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole
CID 58792116
3-But-2-ynoxy-5-(3-methylpiperidin-1-yl)-1,2,4-thiadiazole
CID 58792119
5-(3,5-Dimethylpiperidin-1-yl)-3-pent-2-ynoxy-1,2,4-thiadiazole
CID 58792124
3-But-2-ynoxy-5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazole
CID 58792126
3-(1-Methyl-2-butynyloxy)-5-(3,5-dimethylpiperidino)-1,2,4-thiadiazole
CID 58792129
3-But-2-ynoxy-5-(4-methylpiperidin-1-yl)-1,2,4-thiadiazole
CID 58792130

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (CID 58792118) is 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is CC#CCOc1nsc(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is VZRJIFJKEWYVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-2-3-7-19-10-16-11(20-17-10)18-6-4-5-9(8-18)12(13,14)15/h9H,4-8H2,1H3.
What are the key properties of 3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
3-but-2-ynoxy-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 305.33 g/mol, XLogP of 2.72, 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-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 58792118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).