1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine

C26H34N2O2S — CID 139810904

IUPAC1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
SMILESCOc1ccc(CCCN2CCN(CCOCCc3ccc4sccc4c3)CC2)cc1
InChIInChI=1S/C26H34N2O2S/c1-29-25-7-4-22(5-8-25)3-2-12-27-13-15-28(16-14-27)17-19-30-18-10-23-6-9-26-24(21-23)11-20-31-26/h4-9,11,20-21H,2-3,10,12-19H2,1H3
InChIKeyRVEURLYSVZMSMN-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.72
Rot. Bonds11

About 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine

1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine (PubChem CID 139810904) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
PubChem CID139810904
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
SMILESCOc1ccc(CCCN2CCN(CCOCCc3ccc4sccc4c3)CC2)cc1
InChIInChI=1S/C26H34N2O2S/c1-29-25-7-4-22(5-8-25)3-2-12-27-13-15-28(16-14-27)17-19-30-18-10-23-6-9-26-24(21-23)11-20-31-26/h4-9,11,20-21H,2-3,10,12-19H2,1H3
InChIKeyRVEURLYSVZMSMN-UHFFFAOYSA-N
XLogP4.72
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 139810877
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-(thiophen-2-ylmethyl)piperazine
CID 139810822
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-ol;hydrate
CID 172697943
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412
[1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]pyrrolidin-3-yl]carbamic acid
CID 86597344
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
3-[2-(1-benzothiophen-5-yl)ethoxy]-1-(3-methylazetidin-1-yl)propan-1-one;1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-methylazetidine;oxalic acid
CID 157227874
1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]-3-phenylmethoxyazetidine;hydrate
CID 172750678
1-[(2,4-dimethoxyphenyl)methyl]-4-[2-(2-naphthalen-2-ylethoxy)ethyl]piperazine
CID 139810777
1-[2-[2-(1-benzothiophen-3-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 139810824
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680092
(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680084

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine?
The IUPAC name of 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine (CID 139810904) is 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine is COc1ccc(CCCN2CCN(CCOCCc3ccc4sccc4c3)CC2)cc1.
What is the InChIKey of 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine?
The InChIKey is RVEURLYSVZMSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-29-25-7-4-22(5-8-25)3-2-12-27-13-15-28(16-14-27)17-19-30-18-10-23-6-9-26-24(21-23)11-20-31-26/h4-9,11,20-21H,2-3,10,12-19H2,1H3.
What are the key properties of 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine?
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine has a molecular weight of 438.64 g/mol, XLogP of 4.72, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine is sourced from PubChem (CID 139810904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).