2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide

C24H26FN3O2S — CID 47091088

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)Nc2cccc(CSc3ccccn3)c2)cc1F
InChIInChI=1S/C24H26FN3O2S/c1-17(28(2)15-18-10-11-22(30-3)21(25)14-18)24(29)27-20-8-6-7-19(13-20)16-31-23-9-4-5-12-26-23/h4-14,17H,15-16H2,1-3H3,(H,27,29)
InChIKeyKMCUPSMKHMSOSX-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.98
Rot. Bonds9

About 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide (PubChem CID 47091088) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
PubChem CID47091088
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)Nc2cccc(CSc3ccccn3)c2)cc1F
InChIInChI=1S/C24H26FN3O2S/c1-17(28(2)15-18-10-11-22(30-3)21(25)14-18)24(29)27-20-8-6-7-19(13-20)16-31-23-9-4-5-12-26-23/h4-14,17H,15-16H2,1-3H3,(H,27,29)
InChIKeyKMCUPSMKHMSOSX-UHFFFAOYSA-N
XLogP4.98
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-phenylpropanamide
CID 18191621
(2R)-N-(3-cyanophenyl)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432176
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 18088306
(2S)-N-benzhydryl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 9432288
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554700
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46631362
1-[1-(2-chlorophenyl)ethyl]-1-methyl-3-[3-(pyridin-2-ylsulfanylmethyl)phenyl]urea
CID 56554405
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
(2R)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9432531
(2S)-2-[(3-fluorophenyl)methyl-methylamino]-N-phenylpropanamide
CID 8516170

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide (CID 47091088) is 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide is COc1ccc(CN(C)C(C)C(=O)Nc2cccc(CSc3ccccn3)c2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide?
The InChIKey is KMCUPSMKHMSOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-17(28(2)15-18-10-11-22(30-3)21(25)14-18)24(29)27-20-8-6-7-19(13-20)16-31-23-9-4-5-12-26-23/h4-14,17H,15-16H2,1-3H3,(H,27,29).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide?
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide has a molecular weight of 439.56 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide is sourced from PubChem (CID 47091088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).