5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

C15H20F3N3O4S — CID 121410057

IUPAC5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3N3O4S/c1-8-7-20(5-6-21(8)13(24)25-14(2,3)4)10-9(11(22)23)19-12(26-10)15(16,17)18/h8H,5-7H2,1-4H3,(H,22,23)/t8-/m1/s1
InChIKeyYDUIYVZQYGXMKO-MRVPVSSYSA-N
MW395.40 g/mol
LogP3.31
Rot. Bonds2

About 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid

5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 121410057) has the molecular formula C15H20F3N3O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID121410057
Molecular FormulaC15H20F3N3O4S
Molecular Weight395.40 g/mol
Exact Mass395.11
IUPAC Name5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3N3O4S/c1-8-7-20(5-6-21(8)13(24)25-14(2,3)4)10-9(11(22)23)19-12(26-10)15(16,17)18/h8H,5-7H2,1-4H3,(H,22,23)/t8-/m1/s1
InChIKeyYDUIYVZQYGXMKO-MRVPVSSYSA-N
XLogP3.31
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 89726557
methyl 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726366
Methyl 5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 89726368
Methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 117834216
5-[3-Methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410059
(R)-5-(4-(tert-butoxycarbonyl)-3-ethylpiperazin-1-yl)-2-(trifluoromethyl)thiazole-4-carboxylic acid
CID 121410080
5-[3-Ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410081
(R)-2-Ethyl-4-(4-methoxycarbonyl-2-trifluoromethyl-thiazol-5-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 121410120
Methyl 5-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
CID 121410121
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 122418608
5-(3-Methylpiperazin-1-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 123918192
5-(3-Oxo-4-morpholinyl)-2-(trifluoromethyl)-4-thiazolecarboxylic acid
CID 126482418

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 121410057) is 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is C[C@@H]1CN(c2sc(C(F)(F)F)nc2C(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YDUIYVZQYGXMKO-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S/c1-8-7-20(5-6-21(8)13(24)25-14(2,3)4)10-9(11(22)23)19-12(26-10)15(16,17)18/h8H,5-7H2,1-4H3,(H,22,23)/t8-/m1/s1.
What are the key properties of 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 395.40 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121410057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).