[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C21H29FN4O2S+2 — CID 8804490

IUPAC[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-16-6-11-29-19(16)13-24(2)15-21(28)26-9-7-25(8-10-26)14-20(27)23-18-5-3-4-17(22)12-18/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,23,27)/p+2
InChIKeyKDARGTUCDRXUQL-UHFFFAOYSA-P
MW420.55 g/mol
LogP-0.42
Rot. Bonds7

About [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 8804490) has the molecular formula C21H29FN4O2S+2 and a molecular weight of 420.55 g/mol. Its IUPAC name is [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID8804490
Molecular FormulaC21H29FN4O2S+2
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)CC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C21H27FN4O2S/c1-16-6-11-29-19(16)13-24(2)15-21(28)26-9-7-25(8-10-26)14-20(27)23-18-5-3-4-17(22)12-18/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,23,27)/p+2
InChIKeyKDARGTUCDRXUQL-UHFFFAOYSA-P
XLogP-0.42
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium with MolForge

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433890
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754880
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925660
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8591365
N-(3-fluorophenyl)-2-[4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225284
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
2-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8690487
N-(3-fluorophenyl)-2-[4-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020376
N-(3-fluorophenyl)-2-[4-[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225334
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
CID 9225296
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 8804490) is [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccsc1C[NH+](C)CC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is KDARGTUCDRXUQL-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27FN4O2S/c1-16-6-11-29-19(16)13-24(2)15-21(28)26-9-7-25(8-10-26)14-20(27)23-18-5-3-4-17(22)12-18/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,23,27)/p+2.
What are the key properties of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 420.55 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 8804490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).