N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide

C24H33N3OS — CID 25107649

IUPACN-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C24H33N3OS/c1-29-23-13-8-7-12-22(23)27-18-16-26(17-19-27)15-9-3-6-14-24(28)25-20-21-10-4-2-5-11-21/h2,4-5,7-8,10-13H,3,6,9,14-20H2,1H3,(H,25,28)
InChIKeyHHJZLMLSFAAFSL-UHFFFAOYSA-N
MW411.62 g/mol
LogP4.41
Rot. Bonds10

About N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide

N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide (PubChem CID 25107649) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide.

Molecular Properties

Compound NameN-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide
PubChem CID25107649
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC NameN-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C24H33N3OS/c1-29-23-13-8-7-12-22(23)27-18-16-26(17-19-27)15-9-3-6-14-24(28)25-20-21-10-4-2-5-11-21/h2,4-5,7-8,10-13H,3,6,9,14-20H2,1H3,(H,25,28)
InChIKeyHHJZLMLSFAAFSL-UHFFFAOYSA-N
XLogP4.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide?
The IUPAC name of N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide (CID 25107649) is N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide.
What is the SMILES notation for N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide?
The canonical SMILES for N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide is CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide?
The InChIKey is HHJZLMLSFAAFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-29-23-13-8-7-12-22(23)27-18-16-26(17-19-27)15-9-3-6-14-24(28)25-20-21-10-4-2-5-11-21/h2,4-5,7-8,10-13H,3,6,9,14-20H2,1H3,(H,25,28).
What are the key properties of N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide?
N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide has a molecular weight of 411.62 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanamide is sourced from PubChem (CID 25107649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).