2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide

C16H25N3OS — CID 119390590

IUPAC2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
SMILESCc1ccc(SCC(=O)NCCCN2CCNCC2)cc1
InChIInChI=1S/C16H25N3OS/c1-14-3-5-15(6-4-14)21-13-16(20)18-7-2-10-19-11-8-17-9-12-19/h3-6,17H,2,7-13H2,1H3,(H,18,20)
InChIKeyCPYBRCPRDAXNJA-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.50
Rot. Bonds7

About 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide

2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide (PubChem CID 119390590) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
PubChem CID119390590
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
SMILESCc1ccc(SCC(=O)NCCCN2CCNCC2)cc1
InChIInChI=1S/C16H25N3OS/c1-14-3-5-15(6-4-14)21-13-16(20)18-7-2-10-19-11-8-17-9-12-19/h3-6,17H,2,7-13H2,1H3,(H,18,20)
InChIKeyCPYBRCPRDAXNJA-UHFFFAOYSA-N
XLogP1.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(4-methylphenyl)sulfanylacetamide
CID 111429498
2-(4-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119164452
2-(2-chlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392699
2-(2,5-dichlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392216
2-(2-chlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide;hydrochloride
CID 119392698
2-(2,5-dimethylphenyl)sulfanyl-N-(2-piperazin-1-ylethyl)acetamide
CID 119448232
2-naphthalen-2-ylsulfanyl-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119446088
4-(2,5-dimethylphenyl)-4-oxo-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392750
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119260061
2-(2-methylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 43443368
3-(2,4-dimethylphenyl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391223
2-(4-ethylphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119393088

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide (CID 119390590) is 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide is Cc1ccc(SCC(=O)NCCCN2CCNCC2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide?
The InChIKey is CPYBRCPRDAXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-14-3-5-15(6-4-14)21-13-16(20)18-7-2-10-19-11-8-17-9-12-19/h3-6,17H,2,7-13H2,1H3,(H,18,20).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide?
2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide has a molecular weight of 307.46 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 119390590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).