3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole

C9H9F2N3S — CID 169266645

IUPAC3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole
SMILESC#Cc1nc(N2CCC(F)(F)CC2)ns1
InChIInChI=1S/C9H9F2N3S/c1-2-7-12-8(13-15-7)14-5-3-9(10,11)4-6-14/h1H,3-6H2
InChIKeyIIYZXISTQBVSBQ-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.75
Rot. Bonds1

About 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole

3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole (PubChem CID 169266645) has the molecular formula C9H9F2N3S and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole
PubChem CID169266645
Molecular FormulaC9H9F2N3S
Molecular Weight229.25 g/mol
Exact Mass229.05
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole
SMILESC#Cc1nc(N2CCC(F)(F)CC2)ns1
InChIInChI=1S/C9H9F2N3S/c1-2-7-12-8(13-15-7)14-5-3-9(10,11)4-6-14/h1H,3-6H2
InChIKeyIIYZXISTQBVSBQ-UHFFFAOYSA-N
XLogP1.75
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole (CID 169266645) is 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole is C#Cc1nc(N2CCC(F)(F)CC2)ns1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole?
The InChIKey is IIYZXISTQBVSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3S/c1-2-7-12-8(13-15-7)14-5-3-9(10,11)4-6-14/h1H,3-6H2.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole?
3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole has a molecular weight of 229.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-1,2,4-thiadiazole is sourced from PubChem (CID 169266645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).