2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C21H20F4N4OS — CID 90605880

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H20F4N4OS/c1-27(20-26-19-16(22)6-3-7-17(19)31-20)13-18(30)29-10-8-28(9-11-29)15-5-2-4-14(12-15)21(23,24)25/h2-7,12H,8-11,13H2,1H3
InChIKeyZGUSGEQDPYWLKS-UHFFFAOYSA-N
MW452.48 g/mol
LogP4.24
Rot. Bonds4

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 90605880) has the molecular formula C21H20F4N4OS and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID90605880
Molecular FormulaC21H20F4N4OS
Molecular Weight452.48 g/mol
Exact Mass452.13
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H20F4N4OS/c1-27(20-26-19-16(22)6-3-7-17(19)31-20)13-18(30)29-10-8-28(9-11-29)15-5-2-4-14(12-15)21(23,24)25/h2-7,12H,8-11,13H2,1H3
InChIKeyZGUSGEQDPYWLKS-UHFFFAOYSA-N
XLogP4.24
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90604520
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 90605544
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 90605690
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3548603
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-(2-methylpiperidin-1-yl)ethanone
CID 90605732
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-methoxy-N-methylacetamide
CID 90605927
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1,3-benzothiazol-2-yl(methyl)amino]ethanone
CID 90605471
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 9154199
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 30276724
2-[1,3-benzothiazol-2-yl(methyl)amino]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 90605487

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 90605880) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZGUSGEQDPYWLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4OS/c1-27(20-26-19-16(22)6-3-7-17(19)31-20)13-18(30)29-10-8-28(9-11-29)15-5-2-4-14(12-15)21(23,24)25/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 452.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90605880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).