1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C21H22FN3O2S — CID 7597374

IUPAC1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCCOc1ccc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H22FN3O2S/c1-2-27-17-7-8-18-19(14-17)28-21(23-18)25-11-9-24(10-12-25)20(26)13-15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3
InChIKeyFSDMFVRDHOVDIR-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.73
Rot. Bonds5

About 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 7597374) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID7597374
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCCOc1ccc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)sc2c1
InChIInChI=1S/C21H22FN3O2S/c1-2-27-17-7-8-18-19(14-17)28-21(23-18)25-11-9-24(10-12-25)20(26)13-15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3
InChIKeyFSDMFVRDHOVDIR-UHFFFAOYSA-N
XLogP3.73
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 41362779
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 8720069
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
2-(4-ethylsulfanylphenyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 41139527
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 7539057
1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8719213
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 7292571
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 41126493
4-(4-chlorophenyl)sulfanyl-1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 41272482
[1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 20883789
[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41115241
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 7597374) is 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is CCOc1ccc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)sc2c1.
What is the InChIKey of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is FSDMFVRDHOVDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-2-27-17-7-8-18-19(14-17)28-21(23-18)25-11-9-24(10-12-25)20(26)13-15-3-5-16(22)6-4-15/h3-8,14H,2,9-13H2,1H3.
What are the key properties of 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 399.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 7597374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).