5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole

C13H16F2N4OS — CID 146106179

IUPAC5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole
SMILESFC(F)CN1CCC(Cc2nc(-c3ccsn3)no2)CC1
InChIInChI=1S/C13H16F2N4OS/c14-11(15)8-19-4-1-9(2-5-19)7-12-16-13(17-20-12)10-3-6-21-18-10/h3,6,9,11H,1-2,4-5,7-8H2
InChIKeySPSRBMCXFFRRPT-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.71
Rot. Bonds5

About 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole

5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole (PubChem CID 146106179) has the molecular formula C13H16F2N4OS and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole
PubChem CID146106179
Molecular FormulaC13H16F2N4OS
Molecular Weight314.36 g/mol
Exact Mass314.10
IUPAC Name5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole
SMILESFC(F)CN1CCC(Cc2nc(-c3ccsn3)no2)CC1
InChIInChI=1S/C13H16F2N4OS/c14-11(15)8-19-4-1-9(2-5-19)7-12-16-13(17-20-12)10-3-6-21-18-10/h3,6,9,11H,1-2,4-5,7-8H2
InChIKeySPSRBMCXFFRRPT-UHFFFAOYSA-N
XLogP2.71
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole (CID 146106179) is 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole is FC(F)CN1CCC(Cc2nc(-c3ccsn3)no2)CC1.
What is the InChIKey of 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole?
The InChIKey is SPSRBMCXFFRRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4OS/c14-11(15)8-19-4-1-9(2-5-19)7-12-16-13(17-20-12)10-3-6-21-18-10/h3,6,9,11H,1-2,4-5,7-8H2.
What are the key properties of 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole?
5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 314.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-3-(1,2-thiazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 146106179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).