1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C21H22FN3OS — CID 7597390

IUPAC1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H22FN3OS/c1-14-3-4-15(2)20-19(14)23-21(27-20)25-11-9-24(10-12-25)18(26)13-16-5-7-17(22)8-6-16/h3-8H,9-13H2,1-2H3
InChIKeyPUOGIUMUSNZGFX-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.94
Rot. Bonds3

About 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 7597390) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID7597390
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C21H22FN3OS/c1-14-3-4-15(2)20-19(14)23-21(27-20)25-11-9-24(10-12-25)18(26)13-16-5-7-17(22)8-6-16/h3-8H,9-13H2,1-2H3
InChIKeyPUOGIUMUSNZGFX-UHFFFAOYSA-N
XLogP3.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 16838876
1-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597396
1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126497
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126506
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 41116653
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 41139683
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 41116654
1-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 113075520
1-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfonylphenyl)ethanone
CID 41146429
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597374
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 7597390) is 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1ccc(C)c2sc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is PUOGIUMUSNZGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14-3-4-15(2)20-19(14)23-21(27-20)25-11-9-24(10-12-25)18(26)13-16-5-7-17(22)8-6-16/h3-8H,9-13H2,1-2H3.
What are the key properties of 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 383.49 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 7597390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).