1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate

C20H21F5N2O3S — CID 87356478

IUPAC1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cncs1)N1CCC(CCOc2cccc(C(F)(F)C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F5N2O3S/c21-19(22,20(23,24)25)15-2-1-3-16(10-15)29-9-6-14-4-7-27(8-5-14)18(28)30-12-17-11-26-13-31-17/h1-3,10-11,13-14H,4-9,12H2
InChIKeyKJEPDFQMCRRCIV-UHFFFAOYSA-N
MW464.46 g/mol
LogP5.61
Rot. Bonds7

About 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate

1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 87356478) has the molecular formula C20H21F5N2O3S and a molecular weight of 464.46 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate
PubChem CID87356478
Molecular FormulaC20H21F5N2O3S
Molecular Weight464.46 g/mol
Exact Mass464.12
IUPAC Name1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate
SMILESO=C(OCc1cncs1)N1CCC(CCOc2cccc(C(F)(F)C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F5N2O3S/c21-19(22,20(23,24)25)15-2-1-3-16(10-15)29-9-6-14-4-7-27(8-5-14)18(28)30-12-17-11-26-13-31-17/h1-3,10-11,13-14H,4-9,12H2
InChIKeyKJEPDFQMCRRCIV-UHFFFAOYSA-N
XLogP5.61
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate (CID 87356478) is 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate is O=C(OCc1cncs1)N1CCC(CCOc2cccc(C(F)(F)C(F)(F)F)c2)CC1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is KJEPDFQMCRRCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N2O3S/c21-19(22,20(23,24)25)15-2-1-3-16(10-15)29-9-6-14-4-7-27(8-5-14)18(28)30-12-17-11-26-13-31-17/h1-3,10-11,13-14H,4-9,12H2.
What are the key properties of 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate?
1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 464.46 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl 4-[2-[3-(1,1,2,2,2-pentafluoroethyl)phenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87356478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).