N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

C22H32N4OS+2 — CID 9299861

IUPACN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CCC[C@@H]3c3cccs3)cc2)CC1
InChIInChI=1S/C22H30N4OS/c1-2-24-12-14-25(15-13-24)19-9-7-18(8-10-19)23-22(27)17-26-11-3-5-20(26)21-6-4-16-28-21/h4,6-10,16,20H,2-3,5,11-15,17H2,1H3,(H,23,27)/p+2/t20-/m1/s1
InChIKeyKGIDAMYGLXBYLK-HXUWFJFHSA-P
MW400.59 g/mol
LogP0.83
Rot. Bonds6

About N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide

N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (PubChem CID 9299861) has the molecular formula C22H32N4OS+2 and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
PubChem CID9299861
Molecular FormulaC22H32N4OS+2
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC NameN-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
SMILESCC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CCC[C@@H]3c3cccs3)cc2)CC1
InChIInChI=1S/C22H30N4OS/c1-2-24-12-14-25(15-13-24)19-9-7-18(8-10-19)23-22(27)17-26-11-3-5-20(26)21-6-4-16-28-21/h4,6-10,16,20H,2-3,5,11-15,17H2,1H3,(H,23,27)/p+2/t20-/m1/s1
InChIKeyKGIDAMYGLXBYLK-HXUWFJFHSA-P
XLogP0.83
TPSA41.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzamide
CID 9446564
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446432
N-(3-fluoro-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446766
N-(4-bromo-3-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446446
N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446358
N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11928199
N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446614
N-(1-adamantyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446384
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445882
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944212
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944178

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide (CID 9299861) is N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is CC[NH+]1CCN(c2ccc(NC(=O)C[NH+]3CCC[C@@H]3c3cccs3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is KGIDAMYGLXBYLK-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H30N4OS/c1-2-24-12-14-25(15-13-24)19-9-7-18(8-10-19)23-22(27)17-26-11-3-5-20(26)21-6-4-16-28-21/h4,6-10,16,20H,2-3,5,11-15,17H2,1H3,(H,23,27)/p+2/t20-/m1/s1.
What are the key properties of N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide?
N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 400.59 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9299861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).