ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium

C22H32N4O2S+2 — CID 8769794

IUPACethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1)Cc1cccs1
InChIInChI=1S/C22H30N4O2S/c1-3-24(15-20-5-4-14-29-20)17-22(28)26-12-10-25(11-13-26)16-21(27)23-19-8-6-18(2)7-9-19/h4-9,14H,3,10-13,15-17H2,1-2H3,(H,23,27)/p+2
InChIKeyGTUBRAAVXUGLHT-UHFFFAOYSA-P
MW416.59 g/mol
LogP-0.17
Rot. Bonds8

About ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium

ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8769794) has the molecular formula C22H32N4O2S+2 and a molecular weight of 416.59 g/mol. Its IUPAC name is ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Nameethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
PubChem CID8769794
Molecular FormulaC22H32N4O2S+2
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Nameethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1)Cc1cccs1
InChIInChI=1S/C22H30N4O2S/c1-3-24(15-20-5-4-14-29-20)17-22(28)26-12-10-25(11-13-26)16-21(27)23-19-8-6-18(2)7-9-19/h4-9,14H,3,10-13,15-17H2,1-2H3,(H,23,27)/p+2
InChIKeyGTUBRAAVXUGLHT-UHFFFAOYSA-P
XLogP-0.17
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium 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

[2-(4-methylanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800780
[2-(3,5-dimethylanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718095
[2-(4-carbamoylanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718114
ethyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
CID 8718122
[2-(3,4-dichloroanilino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8717971
N-(4-acetylphenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720588
ethyl-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8718326
N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720462
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804490
[2-(benzhydrylamino)-2-oxoethyl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8717939
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
ethyl-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8769822

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium (CID 8769794) is ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium is CC[NH+](CC(=O)N1CC[NH+](CC(=O)Nc2ccc(C)cc2)CC1)Cc1cccs1.
What is the InChIKey of ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is GTUBRAAVXUGLHT-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N4O2S/c1-3-24(15-20-5-4-14-29-20)17-22(28)26-12-10-25(11-13-26)16-21(27)23-19-8-6-18(2)7-9-19/h4-9,14H,3,10-13,15-17H2,1-2H3,(H,23,27)/p+2.
What are the key properties of ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium?
ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 416.59 g/mol, XLogP of -0.17, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8769794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).