2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole

C15H15F4N3O2S2 — CID 70824124

IUPAC2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1nccs1
InChIInChI=1S/C15H15F4N3O2S2/c1-10-9-21(13-3-2-11(16)8-12(13)15(17,18)19)5-6-22(10)26(23,24)14-20-4-7-25-14/h2-4,7-8,10H,5-6,9H2,1H3/t10-/m1/s1
InChIKeyADQZZAHTRJDWRM-SNVBAGLBSA-N
MW409.43 g/mol
LogP3.20
Rot. Bonds3

About 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole

2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole (PubChem CID 70824124) has the molecular formula C15H15F4N3O2S2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole
PubChem CID70824124
Molecular FormulaC15H15F4N3O2S2
Molecular Weight409.43 g/mol
Exact Mass409.05
IUPAC Name2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1nccs1
InChIInChI=1S/C15H15F4N3O2S2/c1-10-9-21(13-3-2-11(16)8-12(13)15(17,18)19)5-6-22(10)26(23,24)14-20-4-7-25-14/h2-4,7-8,10H,5-6,9H2,1H3/t10-/m1/s1
InChIKeyADQZZAHTRJDWRM-SNVBAGLBSA-N
XLogP3.20
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole?
The IUPAC name of 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole (CID 70824124) is 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole.
What is the SMILES notation for 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole?
The canonical SMILES for 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1nccs1.
What is the InChIKey of 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole?
The InChIKey is ADQZZAHTRJDWRM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15F4N3O2S2/c1-10-9-21(13-3-2-11(16)8-12(13)15(17,18)19)5-6-22(10)26(23,24)14-20-4-7-25-14/h2-4,7-8,10H,5-6,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole?
2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole has a molecular weight of 409.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonyl-1,3-thiazole is sourced from PubChem (CID 70824124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).