2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

C20H25FN3O2S+ — CID 9405097

IUPAC2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1sc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C20H24FN3O2S/c1-3-17-14(2)12-18(27-17)20(26)24-10-8-23(9-11-24)13-19(25)22-16-6-4-15(21)5-7-16/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,25)/p+1
InChIKeyKINHJEHJNHOXMO-UHFFFAOYSA-O
MW390.50 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 9405097) has the molecular formula C20H25FN3O2S+ and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID9405097
Molecular FormulaC20H25FN3O2S+
Molecular Weight390.50 g/mol
Exact Mass390.16
IUPAC Name2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1sc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C20H24FN3O2S/c1-3-17-14(2)12-18(27-17)20(26)24-10-8-23(9-11-24)13-19(25)22-16-6-4-15(21)5-7-16/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,25)/p+1
InChIKeyKINHJEHJNHOXMO-UHFFFAOYSA-O
XLogP1.74
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749252
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8787483
2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 9223309
N-(4-fluorophenyl)-2-[4-(1H-indole-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9405101
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021946
2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9435957
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
N-(2-ethylphenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9370219
2-(4-acetylpiperazin-1-ium-1-yl)-N-phenylacetamide
CID 8904289
1-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134057870

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (CID 9405097) is 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is CCc1sc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is KINHJEHJNHOXMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O2S/c1-3-17-14(2)12-18(27-17)20(26)24-10-8-23(9-11-24)13-19(25)22-16-6-4-15(21)5-7-16/h4-7,12H,3,8-11,13H2,1-2H3,(H,22,25)/p+1.
What are the key properties of 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 390.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9405097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).