3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one

C21H20FN3O2S — CID 32522024

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H20FN3O2S/c22-16-5-3-4-15(14-16)21(27)25-12-10-24(11-13-25)20(26)9-8-19-23-17-6-1-2-7-18(17)28-19/h1-7,14H,8-13H2
InChIKeySPVKJPKWNGPTRB-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.35
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 32522024) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
PubChem CID32522024
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H20FN3O2S/c22-16-5-3-4-15(14-16)21(27)25-12-10-24(11-13-25)20(26)9-8-19-23-17-6-1-2-7-18(17)28-19/h1-7,14H,8-13H2
InChIKeySPVKJPKWNGPTRB-UHFFFAOYSA-N
XLogP3.35
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-(4-benzoylpiperazin-1-yl)pentan-1-one
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1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
3-(1,3-benzothiazol-2-yl)-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 55361542
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
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4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 119184995
2-(1,3-benzothiazol-2-ylmethoxy)-1-(4-benzoylpiperazin-1-yl)ethanone
CID 18112451
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one (CID 32522024) is 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCN(C(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is SPVKJPKWNGPTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-16-5-3-4-15(14-16)21(27)25-12-10-24(11-13-25)20(26)9-8-19-23-17-6-1-2-7-18(17)28-19/h1-7,14H,8-13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 397.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 32522024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).