5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole

C14H13F6N5S — CID 121410115

IUPAC5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1
InChIInChI=1S/C14H13F6N5S/c1-7-6-25(3-2-21-7)10-9(24-12(26-10)14(18,19)20)8-4-22-11(23-5-8)13(15,16)17/h4-5,7,21H,2-3,6H2,1H3/t7-/m1/s1
InChIKeyILHXPMZKMUCZLV-SSDOTTSWSA-N
MW397.35 g/mol
LogP3.44
Rot. Bonds2

About 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole

5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole (PubChem CID 121410115) has the molecular formula C14H13F6N5S and a molecular weight of 397.35 g/mol. Its IUPAC name is 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
PubChem CID121410115
Molecular FormulaC14H13F6N5S
Molecular Weight397.35 g/mol
Exact Mass397.08
IUPAC Name5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
SMILESC[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1
InChIInChI=1S/C14H13F6N5S/c1-7-6-25(3-2-21-7)10-9(24-12(26-10)14(18,19)20)8-4-22-11(23-5-8)13(15,16)17/h4-5,7,21H,2-3,6H2,1H3/t7-/m1/s1
InChIKeyILHXPMZKMUCZLV-SSDOTTSWSA-N
XLogP3.44
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-2-yl]ethanol
CID 134183970
2-(3-tert-butyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 121485368
1-[2-methyl-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-(3-propan-2-yl-1,2,4-triazol-1-yl)ethanone
CID 121485364
[2-[5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-1,3-thiazol-4-yl]-3H-benzimidazol-5-yl]methanol
CID 141368928
1-[(2S)-2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethanone
CID 121485687
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 142796278
5-[(3-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 120840264
5-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-(trifluoromethyl)-1,3-thiazole
CID 120845864
1-[2-(hydroxymethyl)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-1-yl]-2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2,4-triazol-1-yl]ethanone
CID 121485744
tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 135383030
8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline
CID 134561959
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 90479959

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The IUPAC name of 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole (CID 121410115) is 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole.
What is the SMILES notation for 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The canonical SMILES for 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole is C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1.
What is the InChIKey of 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
The InChIKey is ILHXPMZKMUCZLV-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13F6N5S/c1-7-6-25(3-2-21-7)10-9(24-12(26-10)14(18,19)20)8-4-22-11(23-5-8)13(15,16)17/h4-5,7,21H,2-3,6H2,1H3/t7-/m1/s1.
What are the key properties of 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole?
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole has a molecular weight of 397.35 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole is sourced from PubChem (CID 121410115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).