1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone

C20H18F3N5O2S — CID 42535196

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1cnc(-c2ccc(OC(F)(F)F)cc2)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)30-15-4-2-14(3-5-15)18-26-13-16(31-18)12-17(29)27-8-10-28(11-9-27)19-24-6-1-7-25-19/h1-7,13H,8-12H2
InChIKeyBELYFRITYYGONM-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone

1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 42535196) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
PubChem CID42535196
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
SMILESO=C(Cc1cnc(-c2ccc(OC(F)(F)F)cc2)s1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H18F3N5O2S/c21-20(22,23)30-15-4-2-14(3-5-15)18-26-13-16(31-18)12-17(29)27-8-10-28(11-9-27)19-24-6-1-7-25-19/h1-7,13H,8-12H2
InChIKeyBELYFRITYYGONM-UHFFFAOYSA-N
XLogP3.39
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-pyridin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone
CID 42571560
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 35161586
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]acetamide
CID 42570284
4-[3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]piperazine-1-carboxylic acid
CID 68595845
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91766622
2-(2-phenyl-4-thiophen-2-yl-1,3-thiazol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2499665
1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 139547947
1-(4-pyridin-2-ylpiperazin-1-yl)-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 55598245
1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 53203400

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone (CID 42535196) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone is O=C(Cc1cnc(-c2ccc(OC(F)(F)F)cc2)s1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is BELYFRITYYGONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c21-20(22,23)30-15-4-2-14(3-5-15)18-26-13-16(31-18)12-17(29)27-8-10-28(11-9-27)19-24-6-1-7-25-19/h1-7,13H,8-12H2.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 449.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 42535196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).