3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one

C21H20ClFN2OS — CID 162661675

IUPAC3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C21H20ClFN2OS/c22-15-1-4-17(5-2-15)25-11-9-24(10-12-25)8-7-20(26)19-14-27-21-6-3-16(23)13-18(19)21/h1-6,13-14H,7-12H2
InChIKeyXKQKRUYJTROWHX-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.09
Rot. Bonds5

About 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one

3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one (PubChem CID 162661675) has the molecular formula C21H20ClFN2OS and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one
PubChem CID162661675
Molecular FormulaC21H20ClFN2OS
Molecular Weight402.92 g/mol
Exact Mass402.10
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one
SMILESO=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C21H20ClFN2OS/c22-15-1-4-17(5-2-15)25-11-9-24(10-12-25)8-7-20(26)19-14-27-21-6-3-16(23)13-18(19)21/h1-6,13-14H,7-12H2
InChIKeyXKQKRUYJTROWHX-UHFFFAOYSA-N
XLogP5.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Amino-4-((4-phenylpiperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068663
(2-Amino-4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068665
(2-Amino-4-((4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068827
1-(1-Benzothien-3-ylcarbonyl)-4-(3,4-dichlorophenyl)piperazine
CID 1223722
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1086050
(3-Chloro-1-benzothiophen-2-yl)[4-(4-fluorophenyl)piperazino]methanone
CID 1326252
(2-Amino-4-((4-(4-chlorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068666
1-[(3-Chloro-6-fluoro-1-benzothien-2-yl)carbonyl]-4-phenylpiperazine
CID 2139584
3-(4-(4-Chlorophenyl)piperazin-1-yl)-1-(thiophen-3-yl)propan-1-one
CID 10640504
1-(Benzo[b]thiophen-3-yl)-3-(4-(naphthalen-1-yl)piperazin-1-yl)propan-1-one
CID 10715991
1-(1-Benzothiophen-3-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 52952098
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 132991428

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one (CID 162661675) is 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one is O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccc(F)cc12.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one?
The InChIKey is XKQKRUYJTROWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2OS/c22-15-1-4-17(5-2-15)25-11-9-24(10-12-25)8-7-20(26)19-14-27-21-6-3-16(23)13-18(19)21/h1-6,13-14H,7-12H2.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one?
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one has a molecular weight of 402.92 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-one is sourced from PubChem (CID 162661675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).