4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide

C17H23N3O2S — CID 167808047

IUPAC4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C17H23N3O2S/c1-22-11-6-18-17(21)20-9-7-19(8-10-20)12-14-13-23-16-5-3-2-4-15(14)16/h2-5,13H,6-12H2,1H3,(H,18,21)
InChIKeyNEZWIXVMDGXZHH-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.37
Rot. Bonds5

About 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide

4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide (PubChem CID 167808047) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
PubChem CID167808047
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(Cc2csc3ccccc23)CC1
InChIInChI=1S/C17H23N3O2S/c1-22-11-6-18-17(21)20-9-7-19(8-10-20)12-14-13-23-16-5-3-2-4-15(14)16/h2-5,13H,6-12H2,1H3,(H,18,21)
InChIKeyNEZWIXVMDGXZHH-UHFFFAOYSA-N
XLogP2.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxyphenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 110357392
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-N-methylacetamide
CID 17434577
N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112838091
N-[3-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 39979796
4-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 86912545
N-(2-methoxyethyl)-4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 110616485
[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 33261222
N-(3-methoxypropyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185583
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
N-(2-methoxyethyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 31001505
(3S)-N-[2-(1-benzothiophen-3-yl)ethyl]-3-(ethoxymethyl)pyrrolidine-1-carboxamide
CID 96569224
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide (CID 167808047) is 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide is COCCNC(=O)N1CCN(Cc2csc3ccccc23)CC1.
What is the InChIKey of 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide?
The InChIKey is NEZWIXVMDGXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-22-11-6-18-17(21)20-9-7-19(8-10-20)12-14-13-23-16-5-3-2-4-15(14)16/h2-5,13H,6-12H2,1H3,(H,18,21).
What are the key properties of 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide?
4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylmethyl)-N-(2-methoxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 167808047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).