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

C14H17F3N4OS — CID 138022529

IUPAC2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCCN(Cc3cnc(CC(F)(F)F)s3)C2)o1
InChIInChI=1S/C14H17F3N4OS/c1-9-19-20-13(22-9)10-3-2-4-21(7-10)8-11-6-18-12(23-11)5-14(15,16)17/h6,10H,2-5,7-8H2,1H3
InChIKeyMRKKDDYFPSHJCU-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.32
Rot. Bonds4

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

2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole (PubChem CID 138022529) has the molecular formula C14H17F3N4OS and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole
PubChem CID138022529
Molecular FormulaC14H17F3N4OS
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Name2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCCN(Cc3cnc(CC(F)(F)F)s3)C2)o1
InChIInChI=1S/C14H17F3N4OS/c1-9-19-20-13(22-9)10-3-2-4-21(7-10)8-11-6-18-12(23-11)5-14(15,16)17/h6,10H,2-5,7-8H2,1H3
InChIKeyMRKKDDYFPSHJCU-UHFFFAOYSA-N
XLogP3.32
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole (CID 138022529) is 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole is Cc1nnc(C2CCCN(Cc3cnc(CC(F)(F)F)s3)C2)o1.
What is the InChIKey of 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is MRKKDDYFPSHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4OS/c1-9-19-20-13(22-9)10-3-2-4-21(7-10)8-11-6-18-12(23-11)5-14(15,16)17/h6,10H,2-5,7-8H2,1H3.
What are the key properties of 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole?
2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 346.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[[2-(2,2,2-trifluoroethyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 138022529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).