2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

C20H27FN4O2S+2 — CID 9044697

IUPAC2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)NCCc1cccs1
InChIInChI=1S/C20H25FN4O2S/c21-16-3-1-4-17(13-16)23-20(27)15-25-10-8-24(9-11-25)14-19(26)22-7-6-18-5-2-12-28-18/h1-5,12-13H,6-11,14-15H2,(H,22,26)(H,23,27)/p+2
InChIKeyDXLSVMLFSOPDFC-UHFFFAOYSA-P
MW406.53 g/mol
LogP-1.03
Rot. Bonds8

About 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide

2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 9044697) has the molecular formula C20H27FN4O2S+2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID9044697
Molecular FormulaC20H27FN4O2S+2
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)NCCc1cccs1
InChIInChI=1S/C20H25FN4O2S/c21-16-3-1-4-17(13-16)23-20(27)15-25-10-8-24(9-11-25)14-19(26)22-7-6-18-5-2-12-28-18/h1-5,12-13H,6-11,14-15H2,(H,22,26)(H,23,27)/p+2
InChIKeyDXLSVMLFSOPDFC-UHFFFAOYSA-P
XLogP-1.03
TPSA67.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000907
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 8690981
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-pentylacetamide
CID 8691027
N-(3-fluorophenyl)-2-[4-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711246
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 9041710
N-(3-fluorophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 2654034
N-[2-(3-fluoroanilino)-2-oxoethyl]-2-thiophen-2-ylacetamide
CID 49335870
2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8720454
1-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8557188
N-(3,4-difluorophenyl)-2-[[2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]acetamide
CID 8834778
N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8720462
N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 8621084

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 9044697) is 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(C[NH+]1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1)NCCc1cccs1.
What is the InChIKey of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is DXLSVMLFSOPDFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25FN4O2S/c21-16-3-1-4-17(13-16)23-20(27)15-25-10-8-24(9-11-25)14-19(26)22-7-6-18-5-2-12-28-18/h1-5,12-13H,6-11,14-15H2,(H,22,26)(H,23,27)/p+2.
What are the key properties of 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 406.53 g/mol, XLogP of -1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 9044697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).