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

C15H20F3N3O5S — CID 135305181

IUPAC5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2sc(C(F)(F)F)nc2C(=O)O)C[C@H]1CO
InChIInChI=1S/C15H20F3N3O5S/c1-14(2,3)26-13(25)21-5-4-20(6-8(21)7-22)10-9(11(23)24)19-12(27-10)15(16,17)18/h8,22H,4-7H2,1-3H3,(H,23,24)/t8-/m0/s1
InChIKeyGWMZFZGEGMIPSF-QMMMGPOBSA-N
MW411.40 g/mol
LogP2.28
Rot. Bonds3

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

5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 135305181) has the molecular formula C15H20F3N3O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID135305181
Molecular FormulaC15H20F3N3O5S
Molecular Weight411.40 g/mol
Exact Mass411.11
IUPAC Name5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2sc(C(F)(F)F)nc2C(=O)O)C[C@H]1CO
InChIInChI=1S/C15H20F3N3O5S/c1-14(2,3)26-13(25)21-5-4-20(6-8(21)7-22)10-9(11(23)24)19-12(27-10)15(16,17)18/h8,22H,4-7H2,1-3H3,(H,23,24)/t8-/m0/s1
InChIKeyGWMZFZGEGMIPSF-QMMMGPOBSA-N
XLogP2.28
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121410057
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-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 121485738
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 122418608

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid (CID 135305181) is 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2sc(C(F)(F)F)nc2C(=O)O)C[C@H]1CO.
What is the InChIKey of 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is GWMZFZGEGMIPSF-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H20F3N3O5S/c1-14(2,3)26-13(25)21-5-4-20(6-8(21)7-22)10-9(11(23)24)19-12(27-10)15(16,17)18/h8,22H,4-7H2,1-3H3,(H,23,24)/t8-/m0/s1.
What are the key properties of 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid?
5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 411.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135305181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).