4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole

C20H20F3N3S — CID 121083588

IUPAC4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cc(C)c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1
InChIInChI=1S/C20H20F3N3S/c1-13-10-14(2)18-17(11-13)27-19(24-18)26-8-6-25(7-9-26)16-5-3-4-15(12-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3
InChIKeyFBTQNPOVJSZYIR-UHFFFAOYSA-N
MW391.46 g/mol
LogP5.26
Rot. Bonds2

About 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole

4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 121083588) has the molecular formula C20H20F3N3S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID121083588
Molecular FormulaC20H20F3N3S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCc1cc(C)c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1
InChIInChI=1S/C20H20F3N3S/c1-13-10-14(2)18-17(11-13)27-19(24-18)26-8-6-25(7-9-26)16-5-3-4-15(12-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3
InChIKeyFBTQNPOVJSZYIR-UHFFFAOYSA-N
XLogP5.26
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 121081694
4,6-dimethyl-2-thiomorpholin-4-yl-1,3-benzothiazole
CID 171335889
4,6-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole
CID 121083589
[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90604520
2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-dimethyl-1,3-benzothiazole
CID 16941703
5,7-dimethyl-2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941446
1-[3-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 41116558
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methylpiperidin-4-amine
CID 138054597
(3-bromophenyl)-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116534
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90609854
4,6-dimethyl-2-(trifluoromethyl)-1,3-benzothiazole
CID 84626504
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole (CID 121083588) is 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole is Cc1cc(C)c2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1.
What is the InChIKey of 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is FBTQNPOVJSZYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3S/c1-13-10-14(2)18-17(11-13)27-19(24-18)26-8-6-25(7-9-26)16-5-3-4-15(12-16)20(21,22)23/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole?
4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 391.46 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 121083588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).