2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide

C22H21FN2O2S — CID 60543648

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide
SMILESCOC(CNC(=O)c1cccnc1SCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H21FN2O2S/c1-27-20(17-6-3-2-4-7-17)14-25-21(26)19-8-5-13-24-22(19)28-15-16-9-11-18(23)12-10-16/h2-13,20H,14-15H2,1H3,(H,25,26)
InChIKeyWITLWKPPRLRRCP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.63
Rot. Bonds8

About 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide

2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide (PubChem CID 60543648) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide
PubChem CID60543648
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide
SMILESCOC(CNC(=O)c1cccnc1SCc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H21FN2O2S/c1-27-20(17-6-3-2-4-7-17)14-25-21(26)19-8-5-13-24-22(19)28-15-16-9-11-18(23)12-10-16/h2-13,20H,14-15H2,1H3,(H,25,26)
InChIKeyWITLWKPPRLRRCP-UHFFFAOYSA-N
XLogP4.63
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710
2-[(4-fluorophenyl)methylsulfanyl]-N,N-bis(2-methoxyethyl)pyridine-3-carboxamide
CID 55787196
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
2-[(4-fluorophenyl)methylsulfanyl]-N-methyl-N-(2-phenoxyethyl)pyridine-3-carboxamide
CID 55754249
N-(2-hydroxy-2-phenylethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 43391291
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 55760209
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methylsulfanylpyridine-3-carboxamide
CID 121180121
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55979342
2-[2-(benzenesulfonyl)propylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 141230980
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756679

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide (CID 60543648) is 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide is COC(CNC(=O)c1cccnc1SCc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide?
The InChIKey is WITLWKPPRLRRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-27-20(17-6-3-2-4-7-17)14-25-21(26)19-8-5-13-24-22(19)28-15-16-9-11-18(23)12-10-16/h2-13,20H,14-15H2,1H3,(H,25,26).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 60543648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).