1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone

C16H24N2OS — CID 75434924

IUPAC1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCSCc2ccccc2)CC1
InChIInChI=1S/C16H24N2OS/c1-15(19)18-11-9-17(10-12-18)8-5-13-20-14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3
InChIKeyGJEBSQYBONKXSH-UHFFFAOYSA-N
MW292.45 g/mol
LogP2.47
Rot. Bonds6

About 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone

1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone (PubChem CID 75434924) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone
PubChem CID75434924
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCSCc2ccccc2)CC1
InChIInChI=1S/C16H24N2OS/c1-15(19)18-11-9-17(10-12-18)8-5-13-20-14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3
InChIKeyGJEBSQYBONKXSH-UHFFFAOYSA-N
XLogP2.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone 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

4-benzylsulfanylbutanoic acid
CID 22388924
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 43415653
N-benzyl-N-(3-benzylsulfanylpropyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 118585042
N-[[(2R)-4-acetylmorpholin-2-yl]methyl]-3-benzylsulfanylpropanamide
CID 125174342
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
5-(4-acetylpiperazin-1-yl)-1-carbazol-9-ylpentan-1-one
CID 122483226
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone (CID 75434924) is 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCSCc2ccccc2)CC1.
What is the InChIKey of 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone?
The InChIKey is GJEBSQYBONKXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-15(19)18-11-9-17(10-12-18)8-5-13-20-14-16-6-3-2-4-7-16/h2-4,6-7H,5,8-14H2,1H3.
What are the key properties of 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone?
1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone has a molecular weight of 292.45 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-benzylsulfanylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 75434924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).