tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate

C15H22F3N3O2S — CID 141444255

IUPACtert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2cnc(C(F)(F)F)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N3O2S/c1-5-10-9-20(11-8-19-12(24-11)15(16,17)18)6-7-21(10)13(22)23-14(2,3)4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyCBCHVIBIVHUKFP-SNVBAGLBSA-N
MW365.42 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate

tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate (PubChem CID 141444255) has the molecular formula C15H22F3N3O2S and a molecular weight of 365.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
PubChem CID141444255
Molecular FormulaC15H22F3N3O2S
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC Nametert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2cnc(C(F)(F)F)s2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N3O2S/c1-5-10-9-20(11-8-19-12(24-11)15(16,17)18)6-7-21(10)13(22)23-14(2,3)4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1
InChIKeyCBCHVIBIVHUKFP-SNVBAGLBSA-N
XLogP4.00
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(4,4-difluoropiperidin-1-yl)-2-(1,3-thiazol-2-yl)ethyl]carbamate
CID 118297268
tert-butyl (2R)-2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
CID 134165322
Tert-butyl 2-(hydroxymethyl)-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate
CID 134166134
Tert-butyl 1-oxo-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 168207606
tert-butyl N-{[(2S,4S)-4-fluoro-1-[(1,3-thiazol-2-yl)methyl]pyrrolidin-2-yl]methyl}-N-methylcarbamate
CID 165925832
tert-Butyl 4-(thiazol-2-ylmethyl)piperazine-1-carboxylate
CID 57897237
tert-Butyl 4-(1-(thiazol-2-yl)ethyl)piperazine-1-carboxylate
CID 60137687
tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
CID 66902552
Tert-butyl 3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
CID 66902553
Tert-butyl 4-[2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]ethyl]piperidine-1-carboxylate
CID 67395794
tert-butyl N-methyl-N-(1,3-thiazol-5-yl)carbamate
CID 67972333
tert-butyl N-[1-[(5-bromo-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-N-methylcarbamate
CID 135198636

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate (CID 141444255) is tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate is CC[C@@H]1CN(c2cnc(C(F)(F)F)s2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
The InChIKey is CBCHVIBIVHUKFP-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H22F3N3O2S/c1-5-10-9-20(11-8-19-12(24-11)15(16,17)18)6-7-21(10)13(22)23-14(2,3)4/h8,10H,5-7,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate?
tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate has a molecular weight of 365.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethyl-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 141444255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).