3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide

C17H25FN2OS — CID 50952586

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide
SMILESCN(CC1CCCNC1)C(=O)CCSCc1ccc(F)cc1
InChIInChI=1S/C17H25FN2OS/c1-20(12-15-3-2-9-19-11-15)17(21)8-10-22-13-14-4-6-16(18)7-5-14/h4-7,15,19H,2-3,8-13H2,1H3
InChIKeyRQAMRDFPCUBZHZ-UHFFFAOYSA-N
MW324.46 g/mol
LogP2.91
Rot. Bonds7

About 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide

3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide (PubChem CID 50952586) has the molecular formula C17H25FN2OS and a molecular weight of 324.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide
PubChem CID50952586
Molecular FormulaC17H25FN2OS
Molecular Weight324.46 g/mol
Exact Mass324.17
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide
SMILESCN(CC1CCCNC1)C(=O)CCSCc1ccc(F)cc1
InChIInChI=1S/C17H25FN2OS/c1-20(12-15-3-2-9-19-11-15)17(21)8-10-22-13-14-4-6-16(18)7-5-14/h4-7,15,19H,2-3,8-13H2,1H3
InChIKeyRQAMRDFPCUBZHZ-UHFFFAOYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Phenylthiomorpholin-3-one
CID 20242416
1-[2-(4-Methylphenyl)sulfanylacetyl]piperidine-4-carboxamide
CID 886822
2-[(4-fluorobenzyl)thio]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 3324373
N-(4-fluorobenzyl)-2-[(4-methylbenzyl)thio]acetamide
CID 3332623
2-(2-methyl-3,5-dioxothiomorpholin-4-yl)-N-(2-phenylethyl)acetamide
CID 3640249
3-[(2-fluorobenzyl)thio]-N-(1-phenylethyl)propanamide
CID 5053724
3-[(3-fluorobenzyl)thio]-N-(2-phenylethyl)propanamide
CID 5055551
1-(3-Benzylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 6463287
2-((Bis(4-fluorophenyl)methyl)thio)-N-(3-phenylpropyl)acetamide
CID 76318212
1-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 142590728
[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethylamino]piperidin-1-yl]-cyclopropylmethanone
CID 155769437
2-(benzylthio)-N-cyclopentylpropanamide
CID 2889434

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide (CID 50952586) is 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide is CN(CC1CCCNC1)C(=O)CCSCc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide?
The InChIKey is RQAMRDFPCUBZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2OS/c1-20(12-15-3-2-9-19-11-15)17(21)8-10-22-13-14-4-6-16(18)7-5-14/h4-7,15,19H,2-3,8-13H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide?
3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide has a molecular weight of 324.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(piperidin-3-ylmethyl)propanamide is sourced from PubChem (CID 50952586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).