2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

C22H25N4O2S+ — CID 2656289

IUPAC2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1
InChIInChI=1S/C22H24N4O2S/c1-15(27)16-5-7-17(8-6-16)26-11-9-25(10-12-26)14-21(28)24-22-19(13-23)18-3-2-4-20(18)29-22/h5-8H,2-4,9-12,14H2,1H3,(H,24,28)/p+1
InChIKeyYPQSXIQZZGMCLO-UHFFFAOYSA-O
MW409.54 g/mol
LogP1.65
Rot. Bonds5

About 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (PubChem CID 2656289) has the molecular formula C22H25N4O2S+ and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
PubChem CID2656289
Molecular FormulaC22H25N4O2S+
Molecular Weight409.54 g/mol
Exact Mass409.17
IUPAC Name2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
SMILESCC(=O)c1ccc(N2CC[NH+](CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1
InChIInChI=1S/C22H24N4O2S/c1-15(27)16-5-7-17(8-6-16)26-11-9-25(10-12-26)14-21(28)24-22-19(13-23)18-3-2-4-20(18)29-22/h5-8H,2-4,9-12,14H2,1H3,(H,24,28)/p+1
InChIKeyYPQSXIQZZGMCLO-UHFFFAOYSA-O
XLogP1.65
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8543153
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 3534908
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 41209589
2-[[2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8587787
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 7826037
methyl 2-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2685095
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 2500380
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 6930719
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The IUPAC name of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide (CID 2656289) is 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is CC(=O)c1ccc(N2CC[NH+](CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)cc1.
What is the InChIKey of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
The InChIKey is YPQSXIQZZGMCLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O2S/c1-15(27)16-5-7-17(8-6-16)26-11-9-25(10-12-26)14-21(28)24-22-19(13-23)18-3-2-4-20(18)29-22/h5-8H,2-4,9-12,14H2,1H3,(H,24,28)/p+1.
What are the key properties of 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide?
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide has a molecular weight of 409.54 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide is sourced from PubChem (CID 2656289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).