4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one

C16H16F3N3O4S3 — CID 16616036

IUPAC4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H16F3N3O4S3/c1-10-14(27-15(24)20-10)29(25,26)22-8-6-21(7-9-22)13(23)11-2-4-12(5-3-11)28-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,24)
InChIKeyJRNQCODVXYZUSX-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.50
Rot. Bonds4

About 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one

4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (PubChem CID 16616036) has the molecular formula C16H16F3N3O4S3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
PubChem CID16616036
Molecular FormulaC16H16F3N3O4S3
Molecular Weight467.52 g/mol
Exact Mass467.03
IUPAC Name4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
SMILESCc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc(SC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H16F3N3O4S3/c1-10-14(27-15(24)20-10)29(25,26)22-8-6-21(7-9-22)13(23)11-2-4-12(5-3-11)28-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,24)
InChIKeyJRNQCODVXYZUSX-UHFFFAOYSA-N
XLogP2.50
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one with MolForge

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Related Compounds

4-methyl-5-[4-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16615899
5-[4-(5-acetylthiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 18288944
4-methyl-5-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962575
4-methyl-5-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16962586
4-methyl-5-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16616025
5-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 16616013
4-fluoro-N-[3-methyl-1-[4-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 16623116
4-methyl-5-[4-[(2R)-2-phenyl-2-phenylsulfanylacetyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 26262701
4-methyl-5-[4-(2-oxo-1H-quinoline-3-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16616073
4-methyl-5-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one
CID 16616069
5-[4-[2-(2-fluorophenoxy)acetyl]piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 16615975
[4-(5-bromo-2-methylthiophen-3-yl)sulfonylpiperazin-1-yl]-(4-fluorophenyl)methanone
CID 166234359

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The IUPAC name of 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one (CID 16616036) is 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(C(=O)c2ccc(SC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
The InChIKey is JRNQCODVXYZUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S3/c1-10-14(27-15(24)20-10)29(25,26)22-8-6-21(7-9-22)13(23)11-2-4-12(5-3-11)28-16(17,18)19/h2-5H,6-9H2,1H3,(H,20,24).
What are the key properties of 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one?
4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one has a molecular weight of 467.52 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[4-[4-(trifluoromethylsulfanyl)benzoyl]piperazin-1-yl]sulfonyl-3H-1,3-thiazol-2-one is sourced from PubChem (CID 16616036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).