2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide

C23H23FN2O2S — CID 46908252

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN2O2S/c1-28-20-7-2-5-18(15-20)16-26-22(27)21-8-3-13-25-23(21)29-14-4-6-17-9-11-19(24)12-10-17/h2-3,5,7-13,15H,4,6,14,16H2,1H3,(H,26,27)
InChIKeyJLYAWUITJPKAIR-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.88
Rot. Bonds9

About 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide

2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 46908252) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID46908252
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1cccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN2O2S/c1-28-20-7-2-5-18(15-20)16-26-22(27)21-8-3-13-25-23(21)29-14-4-6-17-9-11-19(24)12-10-17/h2-3,5,7-13,15H,4,6,14,16H2,1H3,(H,26,27)
InChIKeyJLYAWUITJPKAIR-UHFFFAOYSA-N
XLogP4.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.88
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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Related Compounds

6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
2-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 2083057
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 2093193
N-[2-(4-methoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylacetamide
CID 2646355
N-[3-(3-Methoxy-benzoylamino)-propyl]-nicotinamide
CID 2989253
N1-(3,4-dimethoxyphenethyl)-2-phenyl-2-(2-pyridylthio)acetamide
CID 433517
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10024231
N-[[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyridine-3-carboxamide
CID 10094283
2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10453929
N-(3-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093844
N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093948
N-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093961

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 46908252) is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1cccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is JLYAWUITJPKAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-28-20-7-2-5-18(15-20)16-26-22(27)21-8-3-13-25-23(21)29-14-4-6-17-9-11-19(24)12-10-17/h2-3,5,7-13,15H,4,6,14,16H2,1H3,(H,26,27).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46908252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).