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

C23H23FN2O2S — CID 46909519

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H23FN2O2S/c1-28-20-12-8-18(9-13-20)16-26-22(27)21-5-2-14-25-23(21)29-15-3-4-17-6-10-19(24)11-7-17/h2,5-14H,3-4,15-16H2,1H3,(H,26,27)
InChIKeyRWAJZJVCTWTONF-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.88
Rot. Bonds9

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

2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 46909519) has the molecular formula C23H23FN2O2S and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID46909519
Molecular FormulaC23H23FN2O2S
Molecular Weight410.51 g/mol
Exact Mass410.15
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C23H23FN2O2S/c1-28-20-12-8-18(9-13-20)16-26-22(27)21-5-2-14-25-23(21)29-15-3-4-17-6-10-19(24)11-7-17/h2,5-14H,3-4,15-16H2,1H3,(H,26,27)
InChIKeyRWAJZJVCTWTONF-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide (CID 46909519) is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2cccnc2SCCCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is RWAJZJVCTWTONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O2S/c1-28-20-12-8-18(9-13-20)16-26-22(27)21-5-2-14-25-23(21)29-15-3-4-17-6-10-19(24)11-7-17/h2,5-14H,3-4,15-16H2,1H3,(H,26,27).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-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-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46909519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).