1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

C21H22FN3O2S — CID 43982607

IUPAC1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)nc2c1
InChIInChI=1S/C21H22FN3O2S/c1-14-11-15(2)20-18(12-14)23-21(28-20)25-9-7-24(8-10-25)19(26)13-27-17-5-3-16(22)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyIFYNXMWVZHQTDV-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.78
Rot. Bonds4

About 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 43982607) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID43982607
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1cc(C)c2sc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)nc2c1
InChIInChI=1S/C21H22FN3O2S/c1-14-11-15(2)20-18(12-14)23-21(28-20)25-9-7-24(8-10-25)19(26)13-27-17-5-3-16(22)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyIFYNXMWVZHQTDV-UHFFFAOYSA-N
XLogP3.78
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone with MolForge

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 133309355
1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 43982161
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 7597081
2-(4-methoxyphenoxy)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982136
2-cyclohexyl-1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982615
1-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 133333041
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethylsulfanylphenyl)ethanone
CID 41139537
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 18587324
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 7597374
2-(3,4-dimethylphenoxy)-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]ethanone
CID 108753330
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 78896792
2-(4-fluorophenoxy)-1-[4-[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 78898954

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 43982607) is 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is Cc1cc(C)c2sc(N3CCN(C(=O)COc4ccc(F)cc4)CC3)nc2c1.
What is the InChIKey of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is IFYNXMWVZHQTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-14-11-15(2)20-18(12-14)23-21(28-20)25-9-7-24(8-10-25)19(26)13-27-17-5-3-16(22)4-6-17/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 399.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 43982607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).