2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

C21H20FN3OS — CID 67521454

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccncc1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS/c22-18-7-5-16(6-8-18)3-2-14-27-21-19(4-1-11-24-21)20(26)25-15-17-9-12-23-13-10-17/h1,4-13H,2-3,14-15H2,(H,25,26)
InChIKeyYEZBLFZTIAFZTE-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.27
Rot. Bonds8

About 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide

2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 67521454) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
PubChem CID67521454
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1ccncc1)c1cccnc1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3OS/c22-18-7-5-16(6-8-18)3-2-14-27-21-19(4-1-11-24-21)20(26)25-15-17-9-12-23-13-10-17/h1,4-13H,2-3,14-15H2,(H,25,26)
InChIKeyYEZBLFZTIAFZTE-UHFFFAOYSA-N
XLogP4.27
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.27
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

2-[3-(4-fluorophenyl)propylsulfanyl]-N-(naphthalen-2-ylmethyl)pyridine-3-carboxamide
CID 67521339
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
CID 46909311
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131
2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 141230980
2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 59487303
2-(2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 24628486
2-propylsulfanyl-N-[(4-sulfamoylphenyl)methyl]pyridine-3-carboxamide
CID 44775847
2-chloro-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 4165114
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55972508
2-methylsulfanyl-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]pyridine-3-carboxamide
CID 121165300
2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 55760593

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide (CID 67521454) is 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide is O=C(NCc1ccncc1)c1cccnc1SCCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?
The InChIKey is YEZBLFZTIAFZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-18-7-5-16(6-8-18)3-2-14-27-21-19(4-1-11-24-21)20(26)25-15-17-9-12-23-13-10-17/h1,4-13H,2-3,14-15H2,(H,25,26).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.27, 8 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-(pyridin-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 67521454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).