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

C22H20F4N4OS — CID 90604520

IUPAC[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CN(c2nc3c(F)cccc3s2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F4N4OS/c23-17-5-2-6-18-19(17)27-21(32-18)30-12-14(13-30)20(31)29-9-7-28(8-10-29)16-4-1-3-15(11-16)22(24,25)26/h1-6,11,14H,7-10,12-13H2
InChIKeyDASGKSJSQJLPDY-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.24
Rot. Bonds3

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

[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 90604520) has the molecular formula C22H20F4N4OS and a molecular weight of 464.49 g/mol. Its IUPAC name is [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID90604520
Molecular FormulaC22H20F4N4OS
Molecular Weight464.49 g/mol
Exact Mass464.13
IUPAC Name[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(C1CN(c2nc3c(F)cccc3s2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H20F4N4OS/c23-17-5-2-6-18-19(17)27-21(32-18)30-12-14(13-30)20(31)29-9-7-28(8-10-29)16-4-1-3-15(11-16)22(24,25)26/h1-6,11,14H,7-10,12-13H2
InChIKeyDASGKSJSQJLPDY-UHFFFAOYSA-N
XLogP4.24
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90609854
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[3-(trifluoromethyl)phenyl]azetidine-3-carboxamide
CID 90604451
[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 90610538
(4-benzhydrylpiperazin-1-yl)-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 90604392
1-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-4-carboxamide
CID 90604387
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609638
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 90605880
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 90604095
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 90604523
1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
[1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3240265
4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole
CID 121083588

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 90604520) is [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(C1CN(c2nc3c(F)cccc3s2)C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is DASGKSJSQJLPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4OS/c23-17-5-2-6-18-19(17)27-21(32-18)30-12-14(13-30)20(31)29-9-7-28(8-10-29)16-4-1-3-15(11-16)22(24,25)26/h1-6,11,14H,7-10,12-13H2.
What are the key properties of [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 464.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 90604520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).