2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide

C21H26N4OS — CID 6886736

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N4OS/c1-27-20-9-7-18(8-10-20)15-22-23-21(26)17-25-13-11-24(12-14-25)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,23,26)/b22-15+
InChIKeyAHFXXRQZMQWHST-PXLXIMEGSA-N
MW382.53 g/mol
LogP2.68
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 6886736) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID6886736
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N4OS/c1-27-20-9-7-18(8-10-20)15-22-23-21(26)17-25-13-11-24(12-14-25)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,23,26)/b22-15+
InChIKeyAHFXXRQZMQWHST-PXLXIMEGSA-N
XLogP2.68
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.68
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-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 6886736) is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is AHFXXRQZMQWHST-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-27-20-9-7-18(8-10-20)15-22-23-21(26)17-25-13-11-24(12-14-25)16-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3,(H,23,26)/b22-15+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 382.53 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6886736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).