2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

C16H18F3N3O2S2 — CID 31841346

IUPAC2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C16H18F3N3O2S2/c1-12-20-14(11-25-12)10-21-6-8-22(9-7-21)26(23,24)15-4-2-13(3-5-15)16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyHJXKLLVSXXXMCG-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.98
Rot. Bonds4

About 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole

2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 31841346) has the molecular formula C16H18F3N3O2S2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
PubChem CID31841346
Molecular FormulaC16H18F3N3O2S2
Molecular Weight405.47 g/mol
Exact Mass405.08
IUPAC Name2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C16H18F3N3O2S2/c1-12-20-14(11-25-12)10-21-6-8-22(9-7-21)26(23,24)15-4-2-13(3-5-15)16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeyHJXKLLVSXXXMCG-UHFFFAOYSA-N
XLogP2.98
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole;hydrochloride
CID 90485341
2-ethyl-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31418875
1-[4-[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 26068647
2-(4-methoxyphenyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 26575815
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methanone
CID 38472896
4-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-(3-methylphenyl)-1,3-thiazole
CID 22197125
2-methyl-4-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 122134396
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 24556314
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-thiazole
CID 22200434
3-(2-methylpropyl)-5-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 18231474
4-[[4-(5-bromo-2-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 31841340
1-(cyclopropylmethyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 87024873

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole (CID 31841346) is 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cs1.
What is the InChIKey of 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is HJXKLLVSXXXMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S2/c1-12-20-14(11-25-12)10-21-6-8-22(9-7-21)26(23,24)15-4-2-13(3-5-15)16(17,18)19/h2-5,11H,6-10H2,1H3.
What are the key properties of 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 405.47 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 31841346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).