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

C21H21FN2OS2 — CID 59487303

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccnc(SCCCc2ccc(F)cc2)c1C(=O)NCc1cccs1
InChIInChI=1S/C21H21FN2OS2/c1-15-10-11-23-21(19(15)20(25)24-14-18-5-3-12-26-18)27-13-2-4-16-6-8-17(22)9-7-16/h3,5-12H,2,4,13-14H2,1H3,(H,24,25)
InChIKeyAXBPVPWMSFZTKH-UHFFFAOYSA-N
MW400.54 g/mol
LogP5.25
Rot. Bonds8

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

2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 59487303) has the molecular formula C21H21FN2OS2 and a molecular weight of 400.54 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID59487303
Molecular FormulaC21H21FN2OS2
Molecular Weight400.54 g/mol
Exact Mass400.11
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccnc(SCCCc2ccc(F)cc2)c1C(=O)NCc1cccs1
InChIInChI=1S/C21H21FN2OS2/c1-15-10-11-23-21(19(15)20(25)24-14-18-5-3-12-26-18)27-13-2-4-16-6-8-17(22)9-7-16/h3,5-12H,2,4,13-14H2,1H3,(H,24,25)
InChIKeyAXBPVPWMSFZTKH-UHFFFAOYSA-N
XLogP5.25
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 55.25
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

N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]pyridine-3-carboxamide
CID 46909311
2-[3-(4-fluorophenyl)propylsulfanyl]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 67521454
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 3700183
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
2-[2-(benzenesulfinyl)ethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68727895
N-(thiophen-2-ylmethyl)-2-[3-[3-(trifluoromethyl)phenyl]sulfanylpropyl]pyridine-3-carboxamide
CID 46908823
2-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 3580913
2-(3,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2675121
2,5-difluoro-N-(thiophen-2-ylmethyl)benzamide
CID 71822121
4-fluoro-N-[6-[4-oxo-4-(thiophen-2-ylmethylamino)butyl]sulfanylpyridazin-3-yl]benzamide
CID 42173962
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 68728428
N-[(4-fluorophenyl)methyl]-5-thiophen-2-ylpentanamide
CID 110297704

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 59487303) is 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is Cc1ccnc(SCCCc2ccc(F)cc2)c1C(=O)NCc1cccs1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is AXBPVPWMSFZTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2OS2/c1-15-10-11-23-21(19(15)20(25)24-14-18-5-3-12-26-18)27-13-2-4-16-6-8-17(22)9-7-16/h3,5-12H,2,4,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 5.25, 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]-4-methyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59487303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).