1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone

C17H19F3N4O3S2 — CID 27377790

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C17H19F3N4O3S2/c1-29(26,27)24-7-5-23(6-8-24)15(25)10-14-11-28-16(22-14)21-13-4-2-3-12(9-13)17(18,19)20/h2-4,9,11H,5-8,10H2,1H3,(H,21,22)
InChIKeyCOAROQLLCBFTBO-UHFFFAOYSA-N
MW448.49 g/mol
LogP2.55
Rot. Bonds5

About 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone (PubChem CID 27377790) has the molecular formula C17H19F3N4O3S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
PubChem CID27377790
Molecular FormulaC17H19F3N4O3S2
Molecular Weight448.49 g/mol
Exact Mass448.09
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C17H19F3N4O3S2/c1-29(26,27)24-7-5-23(6-8-24)15(25)10-14-11-28-16(22-14)21-13-4-2-3-12(9-13)17(18,19)20/h2-4,9,11H,5-8,10H2,1H3,(H,21,22)
InChIKeyCOAROQLLCBFTBO-UHFFFAOYSA-N
XLogP2.55
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone (CID 27377790) is 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone is CS(=O)(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
The InChIKey is COAROQLLCBFTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S2/c1-29(26,27)24-7-5-23(6-8-24)15(25)10-14-11-28-16(22-14)21-13-4-2-3-12(9-13)17(18,19)20/h2-4,9,11H,5-8,10H2,1H3,(H,21,22).
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone has a molecular weight of 448.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 27377790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).