1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

C17H20F3N5O2S — CID 142796278

IUPAC1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(C)=O)[C@H](C)C2)cn1
InChIInChI=1S/C17H20F3N5O2S/c1-4-27-16-21-7-12(8-22-16)13-14(28-15(23-13)17(18,19)20)24-5-6-25(11(3)26)10(2)9-24/h7-8,10H,4-6,9H2,1-3H3/t10-/m1/s1
InChIKeyUIPJWHGFDSKBNL-SNVBAGLBSA-N
MW415.44 g/mol
LogP3.07
Rot. Bonds4

About 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone

1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 142796278) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID142796278
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(C)=O)[C@H](C)C2)cn1
InChIInChI=1S/C17H20F3N5O2S/c1-4-27-16-21-7-12(8-22-16)13-14(28-15(23-13)17(18,19)20)24-5-6-25(11(3)26)10(2)9-24/h7-8,10H,4-6,9H2,1-3H3/t10-/m1/s1
InChIKeyUIPJWHGFDSKBNL-SNVBAGLBSA-N
XLogP3.07
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-1-yl]-1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 90480415
tert-butyl (2R)-4-[4-(2-cyclobutyloxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 135383030
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-4-[4-[2-(2-methoxyethoxy)pyrimidin-5-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 90479876
tert-butyl 4-[4-(2-cyclopropylpyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazine-1-carboxylate
CID 135383529
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-(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
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 121410115
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-[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
2-[(2S)-4-[2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazol-5-yl]piperazin-2-yl]ethanol
CID 134183970
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone (CID 142796278) is 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(C)=O)[C@H](C)C2)cn1.
What is the InChIKey of 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is UIPJWHGFDSKBNL-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H20F3N5O2S/c1-4-27-16-21-7-12(8-22-16)13-14(28-15(23-13)17(18,19)20)24-5-6-25(11(3)26)10(2)9-24/h7-8,10H,4-6,9H2,1-3H3/t10-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone?
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 415.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 142796278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).