ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate

C13H17F3N2O2S — CID 80574896

IUPACethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N2O2S/c1-2-20-11(19)6-10-8-21-12(17-10)18-5-3-4-9(7-18)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyGCUSAOFLCVXFQA-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.03
Rot. Bonds4

About ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate (PubChem CID 80574896) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate
PubChem CID80574896
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C13H17F3N2O2S/c1-2-20-11(19)6-10-8-21-12(17-10)18-5-3-4-9(7-18)13(14,15)16/h8-9H,2-7H2,1H3
InChIKeyGCUSAOFLCVXFQA-UHFFFAOYSA-N
XLogP3.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate (CID 80574896) is ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate?
The InChIKey is GCUSAOFLCVXFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-2-20-11(19)6-10-8-21-12(17-10)18-5-3-4-9(7-18)13(14,15)16/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate has a molecular weight of 322.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80574896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).