ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate

C14H18F3N3O2S — CID 134788994

IUPACethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC3CCC(C2)N3CC(F)(F)F)s1
InChIInChI=1S/C14H18F3N3O2S/c1-2-22-12(21)11-5-18-13(23-11)19-6-9-3-4-10(7-19)20(9)8-14(15,16)17/h5,9-10H,2-4,6-8H2,1H3
InChIKeyLACRTDJXCQVCSP-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.54
Rot. Bonds4

About ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate (PubChem CID 134788994) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate
PubChem CID134788994
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Nameethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC3CCC(C2)N3CC(F)(F)F)s1
InChIInChI=1S/C14H18F3N3O2S/c1-2-22-12(21)11-5-18-13(23-11)19-6-9-3-4-10(7-19)20(9)8-14(15,16)17/h5,9-10H,2-4,6-8H2,1H3
InChIKeyLACRTDJXCQVCSP-UHFFFAOYSA-N
XLogP2.54
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(1,2,5-oxadiazinan-5-yl)-1,3-thiazole-5-carboxylate
CID 141415844
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
ethyl 2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 166280889
methyl 2-(2,6-dimethylthiomorpholin-4-yl)-1,3-thiazole-5-carboxylate
CID 80571506
ethyl 2-(4-chlorosulfonyl-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carboxylate
CID 168711235
methyl 2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazole-5-carboxylate
CID 104961724
methyl 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1,3-thiazole-5-carboxylate
CID 80571298
methyl 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1,3-thiazole-5-carboxylate
CID 80572590
methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571323
2-(3-aminoazetidin-1-yl)-1,3-thiazole-5-carboxamide
CID 134429966
methyl 2-[4-(methoxymethyl)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 80571616
ethyl 2-ethylsulfanyl-1,3-thiazole-5-carboxylate
CID 173319674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate (CID 134788994) is ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CC3CCC(C2)N3CC(F)(F)F)s1.
What is the InChIKey of ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is LACRTDJXCQVCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-2-22-12(21)11-5-18-13(23-11)19-6-9-3-4-10(7-19)20(9)8-14(15,16)17/h5,9-10H,2-4,6-8H2,1H3.
What are the key properties of ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 134788994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).