2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide

C16H24ClN3OS — CID 119391216

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCCCN1CCNCC1
InChIInChI=1S/C16H24ClN3OS/c17-15-4-1-3-14(11-15)12-22-13-16(21)19-5-2-8-20-9-6-18-7-10-20/h1,3-4,11,18H,2,5-10,12-13H2,(H,19,21)
InChIKeyFXFKCYCWLYSXTE-UHFFFAOYSA-N
MW341.91 g/mol
LogP1.98
Rot. Bonds8

About 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide (PubChem CID 119391216) has the molecular formula C16H24ClN3OS and a molecular weight of 341.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
PubChem CID119391216
Molecular FormulaC16H24ClN3OS
Molecular Weight341.91 g/mol
Exact Mass341.13
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide
SMILESO=C(CSCc1cccc(Cl)c1)NCCCN1CCNCC1
InChIInChI=1S/C16H24ClN3OS/c17-15-4-1-3-14(11-15)12-22-13-16(21)19-5-2-8-20-9-6-18-7-10-20/h1,3-4,11,18H,2,5-10,12-13H2,(H,19,21)
InChIKeyFXFKCYCWLYSXTE-UHFFFAOYSA-N
XLogP1.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 51.98
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

2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]acetamide
CID 55629070
2-(3-chlorophenyl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119448868
2-[(3-chlorophenyl)methylsulfanyl]-N-(6-hydroxyhexyl)acetamide
CID 103918794
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
6-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 43238428
2-(2,5-dichlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392216
1-[4-(3-chlorophenyl)butyl]piperazine
CID 83924570
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]acetamide
CID 86944860
N-[3-(azepan-1-yl)propyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 99951347
1-[2-(3-chlorophenyl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108901401
2-(8-chloronaphthalen-1-yl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119391126
2-(2-chlorophenyl)sulfanyl-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392699

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide (CID 119391216) is 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide is O=C(CSCc1cccc(Cl)c1)NCCCN1CCNCC1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide?
The InChIKey is FXFKCYCWLYSXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3OS/c17-15-4-1-3-14(11-15)12-22-13-16(21)19-5-2-8-20-9-6-18-7-10-20/h1,3-4,11,18H,2,5-10,12-13H2,(H,19,21).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide has a molecular weight of 341.91 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-(3-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 119391216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).