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

C21H26FN4O2S+ — CID 9214441

IUPACN-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(CNC(=S)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN4O2S/c1-28-19-7-5-16(6-8-19)14-23-21(29)26-11-9-25(10-12-26)15-20(27)24-18-4-2-3-17(22)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,29)(H,24,27)/p+1
InChIKeyLCRPKCYLFZDKQI-UHFFFAOYSA-O
MW417.53 g/mol
LogP1.05
Rot. Bonds6

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

N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9214441) has the molecular formula C21H26FN4O2S+ and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9214441
Molecular FormulaC21H26FN4O2S+
Molecular Weight417.53 g/mol
Exact Mass417.18
IUPAC NameN-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(CNC(=S)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H25FN4O2S/c1-28-19-7-5-16(6-8-19)14-23-21(29)26-11-9-25(10-12-26)15-20(27)24-18-4-2-3-17(22)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,29)(H,24,27)/p+1
InChIKeyLCRPKCYLFZDKQI-UHFFFAOYSA-O
XLogP1.05
TPSA58.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 9433551
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
N-(3-fluorophenyl)-2-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-ium-1-yl]acetamide
CID 9020358
2-[4-[(3-methoxyphenyl)carbamothioyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
CID 9217793
(3S)-N-(3-fluorophenyl)-3-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 95094017
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
CID 9225296
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
CID 8754880

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide (CID 9214441) is N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide is COc1ccc(CNC(=S)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is LCRPKCYLFZDKQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25FN4O2S/c1-28-19-7-5-16(6-8-19)14-23-21(29)26-11-9-25(10-12-26)15-20(27)24-18-4-2-3-17(22)13-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,29)(H,24,27)/p+1.
What are the key properties of N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9214441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).