1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one

C16H20FN3OS — CID 7539142

IUPAC1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C16H20FN3OS/c1-2-3-4-15(21)19-7-9-20(10-8-19)16-18-13-6-5-12(17)11-14(13)22-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyYNCJLANAWAJXKT-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.27
Rot. Bonds4

About 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one

1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one (PubChem CID 7539142) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
PubChem CID7539142
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C16H20FN3OS/c1-2-3-4-15(21)19-7-9-20(10-8-19)16-18-13-6-5-12(17)11-14(13)22-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyYNCJLANAWAJXKT-UHFFFAOYSA-N
XLogP3.27
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Piperazin-1-yl-1,3-benzothiazole
CID 592122
2-(4-Morpholinyl)benzothiazole
CID 77901
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 7163152
(2S)-1-[2-({3-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-oxopropyl}amino)acetyl]pyrrolidine-2-carbonitrile
CID 11704578
[(2S,4S)-4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 66559377
3-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2936391
1-[4-(1,3-Benzothiazol-2-ylhydrazinylidene)piperidin-1-yl]ethanone
CID 4072012
3-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2095566
1-[4-(6-Chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2746594
4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide
CID 3191992
1-[4-(6-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7538937
1-[4-(6-Ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 7538944

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one (CID 7539142) is 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
The InChIKey is YNCJLANAWAJXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-2-3-4-15(21)19-7-9-20(10-8-19)16-18-13-6-5-12(17)11-14(13)22-16/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one?
1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 7539142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).