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

C22H28N4OS — CID 6869900

IUPAC2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-18-3-5-20(6-4-18)16-25-11-13-26(14-12-25)17-22(27)24-23-15-19-7-9-21(28-2)10-8-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,27)/b23-15+
InChIKeyGDYAYEXSUPHZMB-HZHRSRAPSA-N
MW396.56 g/mol
LogP2.98
Rot. Bonds7

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

2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 6869900) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID6869900
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C22H28N4OS/c1-18-3-5-20(6-4-18)16-25-11-13-26(14-12-25)17-22(27)24-23-15-19-7-9-21(28-2)10-8-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,27)/b23-15+
InChIKeyGDYAYEXSUPHZMB-HZHRSRAPSA-N
XLogP2.98
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 6869900) is 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is GDYAYEXSUPHZMB-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-18-3-5-20(6-4-18)16-25-11-13-26(14-12-25)17-22(27)24-23-15-19-7-9-21(28-2)10-8-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,24,27)/b23-15+.
What are the key properties of 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 396.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6869900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).