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

C22H21FN2O2S — CID 46908353

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1O)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2S/c23-18-11-9-16(10-12-18)5-4-14-28-22-19(7-3-13-24-22)21(27)25-15-17-6-1-2-8-20(17)26/h1-3,6-13,26H,4-5,14-15H2,(H,25,27)
InChIKeyNYMUEDQMFZKEJG-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.58
Rot. Bonds8

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

2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide (PubChem CID 46908353) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide
PubChem CID46908353
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide
SMILESO=C(NCc1ccccc1O)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C22H21FN2O2S/c23-18-11-9-16(10-12-18)5-4-14-28-22-19(7-3-13-24-22)21(27)25-15-17-6-1-2-8-20(17)26/h1-3,6-13,26H,4-5,14-15H2,(H,25,27)
InChIKeyNYMUEDQMFZKEJG-UHFFFAOYSA-N
XLogP4.58
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide (CID 46908353) is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide is O=C(NCc1ccccc1O)c1cccnc1SCCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is NYMUEDQMFZKEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c23-18-11-9-16(10-12-18)5-4-14-28-22-19(7-3-13-24-22)21(27)25-15-17-6-1-2-8-20(17)26/h1-3,6-13,26H,4-5,14-15H2,(H,25,27).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-hydroxyphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 46908353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).