5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole

C13H16F2N2S — CID 123946336

IUPAC5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole
SMILESCCC#CC(c1cncs1)N1CCC(F)(F)CC1
InChIInChI=1S/C13H16F2N2S/c1-2-3-4-11(12-9-16-10-18-12)17-7-5-13(14,15)6-8-17/h9-11H,2,5-8H2,1H3
InChIKeyBCTBVFZFJCKKIV-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.33
Rot. Bonds2

About 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole

5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole (PubChem CID 123946336) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole
PubChem CID123946336
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole
SMILESCCC#CC(c1cncs1)N1CCC(F)(F)CC1
InChIInChI=1S/C13H16F2N2S/c1-2-3-4-11(12-9-16-10-18-12)17-7-5-13(14,15)6-8-17/h9-11H,2,5-8H2,1H3
InChIKeyBCTBVFZFJCKKIV-UHFFFAOYSA-N
XLogP3.33
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,2,2-Trifluoro-1-(1,3-thiazol-5-yl)ethyl]piperidin-4-amine
CID 117721482
1-Methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperidin-4-amine
CID 117721483
2-(4,4-Difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)acetonitrile
CID 118297229
2-(4,4-Difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 118297235
2-(4,4-Difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)ethanamine
CID 118297278
2-(4-Fluoro-4-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)acetonitrile
CID 118302993
2-(4,4-Difluoropiperidin-1-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine
CID 118302995
2-(4,4-Difluoro-2-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 118302998
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethanamine
CID 118303036
2-(2-Tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethanamine
CID 118303039
2-(4,4-Difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 123484882
2-(2-Tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
CID 123595071

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole?
The IUPAC name of 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole (CID 123946336) is 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole.
What is the SMILES notation for 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole?
The canonical SMILES for 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole is CCC#CC(c1cncs1)N1CCC(F)(F)CC1.
What is the InChIKey of 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole?
The InChIKey is BCTBVFZFJCKKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c1-2-3-4-11(12-9-16-10-18-12)17-7-5-13(14,15)6-8-17/h9-11H,2,5-8H2,1H3.
What are the key properties of 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole?
5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole has a molecular weight of 270.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4,4-difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole is sourced from PubChem (CID 123946336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).