1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine

C24H30N2O2S — CID 139810877

IUPAC1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(CCOCCc3ccc4ccsc4c3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-27-23-6-3-21(4-7-23)19-26-12-10-25(11-13-26)14-16-28-15-8-20-2-5-22-9-17-29-24(22)18-20/h2-7,9,17-18H,8,10-16,19H2,1H3
InChIKeyVCMBIVZGKHMUGB-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.29
Rot. Bonds9

About 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine

1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine (PubChem CID 139810877) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine
PubChem CID139810877
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCN(CCOCCc3ccc4ccsc4c3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-27-23-6-3-21(4-7-23)19-26-12-10-25(11-13-26)14-16-28-15-8-20-2-5-22-9-17-29-24(22)18-20/h2-7,9,17-18H,8,10-16,19H2,1H3
InChIKeyVCMBIVZGKHMUGB-UHFFFAOYSA-N
XLogP4.29
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.29
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-5-yl)ethoxy]ethyl]-4-[3-(4-methoxyphenyl)propyl]piperazine
CID 139810904
(3S)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol
CID 58680084
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
1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]-4-(thiophen-2-ylmethyl)piperazine
CID 139810822
(3R)-1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]pyrrolidin-3-ol;oxalic acid
CID 66588433
1-[(4-ethoxyphenyl)methyl]-4-[2-(4-methoxyphenoxy)ethyl]piperazine
CID 141313696
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-[2-[2-(1-benzofuran-5-yl)ethoxy]ethyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 139810806
4-[[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]benzonitrile
CID 9398842
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
bis[1-[2-[2-(1-benzothiophen-5-yl)ethoxy]ethyl]pyrrolidin-3-yl] oxalate
CID 66588412

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine (CID 139810877) is 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine is COc1ccc(CN2CCN(CCOCCc3ccc4ccsc4c3)CC2)cc1.
What is the InChIKey of 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine?
The InChIKey is VCMBIVZGKHMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-27-23-6-3-21(4-7-23)19-26-12-10-25(11-13-26)14-16-28-15-8-20-2-5-22-9-17-29-24(22)18-20/h2-7,9,17-18H,8,10-16,19H2,1H3.
What are the key properties of 1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine?
1-[2-[2-(1-benzothiophen-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine has a molecular weight of 410.58 g/mol, XLogP of 4.29, 9 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-6-yl)ethoxy]ethyl]-4-[(4-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 139810877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).