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

C23H27N4O3S2+ — CID 41209589

IUPACN-(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
SMILESN#Cc1c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)sc2c1CCC2
InChIInChI=1S/C23H26N4O3S2/c24-14-20-19-5-2-6-21(19)31-23(20)25-22(28)15-26-9-11-27(12-10-26)32(29,30)18-8-7-16-3-1-4-17(16)13-18/h7-8,13H,1-6,9-12,15H2,(H,25,28)/p+1
InChIKeyULPOCMSESYPDHD-UHFFFAOYSA-O
MW471.63 g/mol
LogP1.13
Rot. Bonds5

About 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

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 (PubChem CID 41209589) has the molecular formula C23H27N4O3S2+ and a molecular weight of 471.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID41209589
Molecular FormulaC23H27N4O3S2+
Molecular Weight471.63 g/mol
Exact Mass471.15
IUPAC NameN-(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
SMILESN#Cc1c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)sc2c1CCC2
InChIInChI=1S/C23H26N4O3S2/c24-14-20-19-5-2-6-21(19)31-23(20)25-22(28)15-26-9-11-27(12-10-26)32(29,30)18-8-7-16-3-1-4-17(16)13-18/h7-8,13H,1-6,9-12,15H2,(H,25,28)/p+1
InChIKeyULPOCMSESYPDHD-UHFFFAOYSA-O
XLogP1.13
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2656289
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-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8543153
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2090177
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 3443144
2-[[2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2400490
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2330284
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9257998
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8993078
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 27261862
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8599854
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
CID 24680383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)sc2c1CCC2.
What is the InChIKey of 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?
The InChIKey is ULPOCMSESYPDHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O3S2/c24-14-20-19-5-2-6-21(19)31-23(20)25-22(28)15-26-9-11-27(12-10-26)32(29,30)18-8-7-16-3-1-4-17(16)13-18/h7-8,13H,1-6,9-12,15H2,(H,25,28)/p+1.
What are the key properties of 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?
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 has a molecular weight of 471.63 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41209589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).