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

C18H21N6OS+ — CID 8543153

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESN#Cc1c(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)sc2c1CCC2
InChIInChI=1S/C18H20N6OS/c19-11-14-13-3-1-4-15(13)26-17(14)22-16(25)12-23-7-9-24(10-8-23)18-20-5-2-6-21-18/h2,5-6H,1,3-4,7-10,12H2,(H,22,25)/p+1
InChIKeyHWNGAPCMIARJKR-UHFFFAOYSA-O
MW369.47 g/mol
LogP0.24
Rot. Bonds4

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

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8543153) has the molecular formula C18H21N6OS+ and a molecular weight of 369.47 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8543153
Molecular FormulaC18H21N6OS+
Molecular Weight369.47 g/mol
Exact Mass369.15
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESN#Cc1c(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)sc2c1CCC2
InChIInChI=1S/C18H20N6OS/c19-11-14-13-3-1-4-15(13)26-17(14)22-16(25)12-23-7-9-24(10-8-23)18-20-5-2-6-21-18/h2,5-6H,1,3-4,7-10,12H2,(H,22,25)/p+1
InChIKeyHWNGAPCMIARJKR-UHFFFAOYSA-O
XLogP0.24
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 22199051
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-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 41209589
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 684871
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
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 8546057
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)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 35011024
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
2-(2-chlorophenyl)sulfanyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2565403
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8543153) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is N#Cc1c(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)sc2c1CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is HWNGAPCMIARJKR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N6OS/c19-11-14-13-3-1-4-15(13)26-17(14)22-16(25)12-23-7-9-24(10-8-23)18-20-5-2-6-21-18/h2,5-6H,1,3-4,7-10,12H2,(H,22,25)/p+1.
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 369.47 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8543153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).