1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one

C22H24FN3O3S2 — CID 41116042

IUPAC1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
SMILESCCc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C22H24FN3O3S2/c1-2-16-4-3-5-19-21(16)24-22(30-19)26-13-11-25(12-14-26)20(27)10-15-31(28,29)18-8-6-17(23)7-9-18/h3-9H,2,10-15H2,1H3
InChIKeyGYXBDCNTLHWUFI-UHFFFAOYSA-N
MW461.58 g/mol
LogP3.51
Rot. Bonds6

About 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one

1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one (PubChem CID 41116042) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
PubChem CID41116042
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC Name1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one
SMILESCCc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIInChI=1S/C22H24FN3O3S2/c1-2-16-4-3-5-19-21(16)24-22(30-19)26-13-11-25(12-14-26)20(27)10-15-31(28,29)18-8-6-17(23)7-9-18/h3-9H,2,10-15H2,1H3
InChIKeyGYXBDCNTLHWUFI-UHFFFAOYSA-N
XLogP3.51
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one with MolForge

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Related Compounds

3-(benzenesulfonyl)-1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 26843264
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
4-(benzenesulfonyl)-1-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 18585773
1-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274595
1-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-chlorophenyl)sulfonylbutan-1-one
CID 16804023
4-(benzenesulfonyl)-1-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]butan-1-one
CID 25319947
1-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 41116654
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-fluorophenyl)sulfonylbutan-1-one
CID 41274586
3-(4-fluorophenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 7177743
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 7539304
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-(4-methylphenyl)sulfanylbutan-1-one
CID 41086316
(4-ethylsulfonylphenyl)-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25319559

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one (CID 41116042) is 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one is CCc1cccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12.
What is the InChIKey of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one?
The InChIKey is GYXBDCNTLHWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c1-2-16-4-3-5-19-21(16)24-22(30-19)26-13-11-25(12-14-26)20(27)10-15-31(28,29)18-8-6-17(23)7-9-18/h3-9H,2,10-15H2,1H3.
What are the key properties of 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one?
1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one has a molecular weight of 461.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(4-fluorophenyl)sulfonylpropan-1-one is sourced from PubChem (CID 41116042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).