ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate

C13H15F3N2O3S — CID 126739546

IUPACethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C(=O)N2CCC(C(F)(F)F)CC2)s1
InChIInChI=1S/C13H15F3N2O3S/c1-2-21-12(20)10-17-7-9(22-10)11(19)18-5-3-8(4-6-18)13(14,15)16/h7-8H,2-6H2,1H3
InChIKeyHALUNHIFIXLLOE-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.73
Rot. Bonds3

About ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate

ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate (PubChem CID 126739546) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
PubChem CID126739546
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Nameethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(C(=O)N2CCC(C(F)(F)F)CC2)s1
InChIInChI=1S/C13H15F3N2O3S/c1-2-21-12(20)10-17-7-9(22-10)11(19)18-5-3-8(4-6-18)13(14,15)16/h7-8H,2-6H2,1H3
InChIKeyHALUNHIFIXLLOE-UHFFFAOYSA-N
XLogP2.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(Trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylic acid
CID 126739508
N-(oxan-3-yl)-2-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 75386298
N-[(3R)-oxan-3-yl]-2-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 97237830
N-[(3S)-oxan-3-yl]-2-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 97237831
5-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
CID 114267509
5-[Methyl(3,3,3-trifluoropropyl)carbamoyl]-1,3-thiazole-2-carboxylic acid
CID 114267539
Ethyl 5-[2,2-difluoroethyl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 114267564
Ethyl 4-methyl-1-(1,3-thiazole-5-carbonyl)piperidine-2-carboxylate
CID 21255136
(2-Ethyl-1,3-thiazol-5-yl)-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 48593848
Ethyl 2-methyl-2-[methyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate
CID 60300341
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 71880003
Ethyl 2-[cyclohexyl-(2-methyl-1,3-thiazole-5-carbonyl)amino]acetate
CID 72009334

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate (CID 126739546) is ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1ncc(C(=O)N2CCC(C(F)(F)F)CC2)s1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
The InChIKey is HALUNHIFIXLLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-2-21-12(20)10-17-7-9(22-10)11(19)18-5-3-8(4-6-18)13(14,15)16/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate?
ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)piperidine-1-carbonyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 126739546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).