N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide

C20H26N3O2S+ — CID 9021448

IUPACN-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)Cc2ccsc2)CC1
InChIInChI=1S/C20H25N3O2S/c1-15-4-3-5-16(2)20(15)21-18(24)13-22-7-9-23(10-8-22)19(25)12-17-6-11-26-14-17/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,21,24)/p+1
InChIKeyWYSWIWUOSCLXSB-UHFFFAOYSA-O
MW372.51 g/mol
LogP1.27
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9021448) has the molecular formula C20H26N3O2S+ and a molecular weight of 372.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9021448
Molecular FormulaC20H26N3O2S+
Molecular Weight372.51 g/mol
Exact Mass372.17
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)Cc2ccsc2)CC1
InChIInChI=1S/C20H25N3O2S/c1-15-4-3-5-16(2)20(15)21-18(24)13-22-7-9-23(10-8-22)19(25)12-17-6-11-26-14-17/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,21,24)/p+1
InChIKeyWYSWIWUOSCLXSB-UHFFFAOYSA-O
XLogP1.27
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925660
N-(2,6-dimethylphenyl)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9021616
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429532
N-[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 9021626
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482
N-(2-ethyl-6-methylphenyl)-2-thiophen-3-ylacetamide
CID 2603904
2-[4-[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]acetyl]piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 11931547
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
N-(2-amino-6-methylphenyl)-2-thiophen-3-ylacetamide
CID 43152262
2-[4-(3-acetamidobenzoyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 9021512

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide (CID 9021448) is N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide is Cc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)Cc2ccsc2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is WYSWIWUOSCLXSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O2S/c1-15-4-3-5-16(2)20(15)21-18(24)13-22-7-9-23(10-8-22)19(25)12-17-6-11-26-14-17/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,21,24)/p+1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 372.51 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9021448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).