N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

C18H21N4O2S+ — CID 8592614

IUPACN-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1cccc(N2CC[NH+](CC(=O)Nc3sccc3C#N)CC2)c1
InChIInChI=1S/C18H20N4O2S/c1-24-16-4-2-3-15(11-16)22-8-6-21(7-9-22)13-17(23)20-18-14(12-19)5-10-25-18/h2-5,10-11H,6-9,13H2,1H3,(H,20,23)/p+1
InChIKeyXMTCPWCLZQXVFW-UHFFFAOYSA-O
MW357.46 g/mol
LogP0.97
Rot. Bonds5

About N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8592614) has the molecular formula C18H21N4O2S+ and a molecular weight of 357.46 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8592614
Molecular FormulaC18H21N4O2S+
Molecular Weight357.46 g/mol
Exact Mass357.14
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCOc1cccc(N2CC[NH+](CC(=O)Nc3sccc3C#N)CC2)c1
InChIInChI=1S/C18H20N4O2S/c1-24-16-4-2-3-15(11-16)22-8-6-21(7-9-22)13-17(23)20-18-14(12-19)5-10-25-18/h2-5,10-11H,6-9,13H2,1H3,(H,20,23)/p+1
InChIKeyXMTCPWCLZQXVFW-UHFFFAOYSA-O
XLogP0.97
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2402942
N-(3-cyanothiophen-2-yl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2508369
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 2698419
N-(2,6-dichlorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698435
N-(3-cyanothiophen-2-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2406609
N-(2,3-dimethylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592404
2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 8592436
N-(3-cyanothiophen-2-yl)-3-methoxybenzamide
CID 2377141
N'-[2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8592125
N-(2-fluoro-4-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592588
N-(4-chloro-2-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592500
N-(4-chloro-2-methylphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8592568

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8592614) is N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is COc1cccc(N2CC[NH+](CC(=O)Nc3sccc3C#N)CC2)c1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is XMTCPWCLZQXVFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O2S/c1-24-16-4-2-3-15(11-16)22-8-6-21(7-9-22)13-17(23)20-18-14(12-19)5-10-25-18/h2-5,10-11H,6-9,13H2,1H3,(H,20,23)/p+1.
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 357.46 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8592614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).