2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C21H19F3N4O3S2 — CID 26786642

IUPAC2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H19F3N4O3S2/c22-21(23,24)15-4-6-17(7-5-15)33(30,31)28-11-9-27(10-12-28)19(29)13-16-14-32-20(26-16)18-3-1-2-8-25-18/h1-8,14H,9-13H2
InChIKeyZSQTYOAHHVZSCO-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.30
Rot. Bonds5

About 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 26786642) has the molecular formula C21H19F3N4O3S2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID26786642
Molecular FormulaC21H19F3N4O3S2
Molecular Weight496.54 g/mol
Exact Mass496.09
IUPAC Name2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESO=C(Cc1csc(-c2ccccn2)n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H19F3N4O3S2/c22-21(23,24)15-4-6-17(7-5-15)33(30,31)28-11-9-27(10-12-28)19(29)13-16-14-32-20(26-16)18-3-1-2-8-25-18/h1-8,14H,9-13H2
InChIKeyZSQTYOAHHVZSCO-UHFFFAOYSA-N
XLogP3.30
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-{2-[(Pyridine-2-sulfonyl)methyl]-1,3-thiazol-4-yl}-1,2-dihydroquinolin-2-one
CID 10215918
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3-{4-[3-(Piperidin-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl}pyridine
CID 663534
N-[4-({[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]amino}sulfonyl)phenyl]acetamide
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1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
CID 155515421
2-(4-Methylsulfonylphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
CID 134131351
N,N-dimethyl-4-[2-(3-pyridinyl)-1,3-thiazol-4-yl]benzenesulfonamide
CID 756543
3-{4-[4-(1-Piperidinylsulfonyl)phenyl]-1,3-thiazol-2-yl}pyridine
CID 1083196
4-[4-(2-Pyridin-3-yl-1,3-thiazol-4-yl)phenyl]sulfonylmorpholine
CID 1298897
[1-[[2-Methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]sulfonyl]azetidin-3-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 62705155
(4S)-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide
CID 145713378
3-(4-{3-[(4-Methylpiperidin-1-yl)sulfonyl]phenyl}-1,3-thiazol-2-yl)pyridine
CID 1833386

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 26786642) is 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is O=C(Cc1csc(-c2ccccn2)n1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is ZSQTYOAHHVZSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S2/c22-21(23,24)15-4-6-17(7-5-15)33(30,31)28-11-9-27(10-12-28)19(29)13-16-14-32-20(26-16)18-3-1-2-8-25-18/h1-8,14H,9-13H2.
What are the key properties of 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 496.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 26786642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).