1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one

C25H24N2OS — CID 10715991

IUPAC1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C25H24N2OS/c28-24(22-18-29-25-11-4-3-9-21(22)25)12-13-26-14-16-27(17-15-26)23-10-5-7-19-6-1-2-8-20(19)23/h1-11,18H,12-17H2
InChIKeyBKHOZXQSWUVULC-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.45
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one

1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one (PubChem CID 10715991) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one
PubChem CID10715991
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C25H24N2OS/c28-24(22-18-29-25-11-4-3-9-21(22)25)12-13-26-14-16-27(17-15-26)23-10-5-7-19-6-1-2-8-20(19)23/h1-11,18H,12-17H2
InChIKeyBKHOZXQSWUVULC-UHFFFAOYSA-N
XLogP5.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-1-benzothiophene-2-carboxamide
CID 122183774
4-(1-Benzothien-3-ylcarbonyl)-2-methyl-1-(3-methylphenyl)piperazine
CID 2932638
1-(2,5-Dimethylthiophen-3-yl)-3-(4-(naphthalen-1-yl)piperazin-1-yl)propan-1-one
CID 11794066
2-[4-[4-(1-Benzothiophen-4-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 91242334
2-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 66885601
1-(1-Benzothien-3-ylcarbonyl)-4-(2,5-dimethylphenyl)piperazine
CID 995502
3-(4-(Naphthalen-1-yl)piperazin-1-yl)-1-(thiophen-3-yl)propan-1-one
CID 11792177
Benzo[b]thiophene-2-carboxylic acid (2-benzyl-phenyl)-(3-dimethylamino-propyl)-amide
CID 44329450
N-[4-(2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)butyl]-1-benzothiophene-2-carboxamide
CID 44436747
N-[4-[4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 49782841
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 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one (CID 10715991) is 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one is O=C(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one?
The InChIKey is BKHOZXQSWUVULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c28-24(22-18-29-25-11-4-3-9-21(22)25)12-13-26-14-16-27(17-15-26)23-10-5-7-19-6-1-2-8-20(19)23/h1-11,18H,12-17H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one?
1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one has a molecular weight of 400.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-3-(4-naphthalen-1-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 10715991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).