2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide

C21H25ClN4OS — CID 6886144

IUPAC2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN4OS/c1-28-20-8-4-17(5-9-20)14-23-24-21(27)16-26-12-10-25(11-13-26)15-18-2-6-19(22)7-3-18/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)/b23-14+
InChIKeyIKBJYYBSPLRFQA-OEAKJJBVSA-N
MW416.98 g/mol
LogP3.33
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide

2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 6886144) has the molecular formula C21H25ClN4OS and a molecular weight of 416.98 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID6886144
Molecular FormulaC21H25ClN4OS
Molecular Weight416.98 g/mol
Exact Mass416.14
IUPAC Name2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN4OS/c1-28-20-8-4-17(5-9-20)14-23-24-21(27)16-26-12-10-25(11-13-26)15-18-2-6-19(22)7-3-18/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)/b23-14+
InChIKeyIKBJYYBSPLRFQA-OEAKJJBVSA-N
XLogP3.33
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.98
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3-fluorophenyl)methylideneamino]acetamide
CID 6884979
(4-(2-Chloro-benzyl)-piperazin-1-YL)-(4-methylsulfanyl-benzylidene)-amine
CID 5343124
2-(4-benzylpiperazin-1-yl)-N'-{(E)-[4-(methylsulfanyl)phenyl]methylidene}acetohydrazide
CID 6886736
4-(4-Chlorobenzyl)-N-(4-(methylthio)benzylidene)-1-piperazinamine
CID 6894483
2-[4-(2-chlorobenzyl)piperazin-1-yl]-N'-{(E)-[4-(methylsulfanyl)phenyl]methylidene}acetohydrazide
CID 6885853
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 6862973
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 6887638
2-(4-benzyl-1-piperazinyl)-N'-[(E)-(2-chlorophenyl)methylidene]acetohydrazide
CID 6887128
2-[4-(4-methylbenzyl)piperazin-1-yl]-N'-{(E)-[4-(methylsulfanyl)phenyl]methylidene}acetohydrazide
CID 6869900
2-[4-(4-chlorobenzyl)piperazin-1-yl]-N'-[(E)-(2-fluorophenyl)methylidene]acetohydrazide
CID 6870065
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-methylsulfanylphenyl)methylideneamino]acetamide
CID 25118712
2-(4-Benzyl-1-piperazinyl)-N'-(2,4-dichlorobenzylidene)acetohydrazide
CID 6879650

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 6886144) is 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is IKBJYYBSPLRFQA-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25ClN4OS/c1-28-20-8-4-17(5-9-20)14-23-24-21(27)16-26-12-10-25(11-13-26)15-18-2-6-19(22)7-3-18/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)/b23-14+.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 416.98 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6886144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).