[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

C22H32N4O2S+2 — CID 8925660

IUPAC[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2ccsc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-17-5-4-6-18(2)22(17)23-20(27)14-25-8-10-26(11-9-25)21(28)15-24(3)13-19-7-12-29-16-19/h4-7,12,16H,8-11,13-15H2,1-3H3,(H,23,27)/p+2
InChIKeyMKACBKFFXGPCDW-UHFFFAOYSA-P
MW416.59 g/mol
LogP-0.25
Rot. Bonds7

About [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium

[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (PubChem CID 8925660) has the molecular formula C22H32N4O2S+2 and a molecular weight of 416.59 g/mol. Its IUPAC name is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
PubChem CID8925660
Molecular FormulaC22H32N4O2S+2
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
SMILESCc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2ccsc2)CC1
InChIInChI=1S/C22H30N4O2S/c1-17-5-4-6-18(2)22(17)23-20(27)14-25-8-10-26(11-9-25)21(28)15-24(3)13-19-7-12-29-16-19/h4-7,12,16H,8-11,13-15H2,1-3H3,(H,23,27)/p+2
InChIKeyMKACBKFFXGPCDW-UHFFFAOYSA-P
XLogP-0.25
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]acetamide
CID 9021448
N-(2,6-dimethylphenyl)-2-(4-propanoylpiperazin-1-ium-1-yl)acetamide
CID 9021414
N-(2,6-dimethylphenyl)-2-[4-[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021732
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804490
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-[2-(3-fluorophenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9021616
N-(2,6-dimethylphenyl)-2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-ium-1-yl]acetamide
CID 9021482
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
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054744
ethyl 4-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931987
methyl-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595666
2-[4-(2-thiophen-3-ylacetyl)piperazin-1-ium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429532

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The IUPAC name of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium (CID 8925660) is [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium.
What is the SMILES notation for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The canonical SMILES for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is Cc1cccc(C)c1NC(=O)C[NH+]1CCN(C(=O)C[NH+](C)Cc2ccsc2)CC1.
What is the InChIKey of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
The InChIKey is MKACBKFFXGPCDW-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N4O2S/c1-17-5-4-6-18(2)22(17)23-20(27)14-25-8-10-26(11-9-25)21(28)15-24(3)13-19-7-12-29-16-19/h4-7,12,16H,8-11,13-15H2,1-3H3,(H,23,27)/p+2.
What are the key properties of [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium?
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium has a molecular weight of 416.59 g/mol, XLogP of -0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium is sourced from PubChem (CID 8925660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).