1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one

C20H25FN2O3S — CID 56759576

IUPAC1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CN(C)Cc3ccsc3)C2=O)c1
InChIInChI=1S/C20H25FN2O3S/c1-22(11-15-6-9-27-13-15)14-20(25)7-3-8-23(19(20)24)12-16-10-17(26-2)4-5-18(16)21/h4-6,9-10,13,25H,3,7-8,11-12,14H2,1-2H3
InChIKeyQSSYXIQABBENID-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.88
Rot. Bonds7

About 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one (PubChem CID 56759576) has the molecular formula C20H25FN2O3S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one
PubChem CID56759576
Molecular FormulaC20H25FN2O3S
Molecular Weight392.50 g/mol
Exact Mass392.16
IUPAC Name1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCCC(O)(CN(C)Cc3ccsc3)C2=O)c1
InChIInChI=1S/C20H25FN2O3S/c1-22(11-15-6-9-27-13-15)14-20(25)7-3-8-23(19(20)24)12-16-10-17(26-2)4-5-18(16)21/h4-6,9-10,13,25H,3,7-8,11-12,14H2,1-2H3
InChIKeyQSSYXIQABBENID-UHFFFAOYSA-N
XLogP2.88
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one with MolForge

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Related Compounds

(3R)-3-[[benzyl(methyl)amino]methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95205000
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(2-methylpropyl)amino]methyl]piperidin-2-one
CID 95230587
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[3-hydroxypropyl(methyl)amino]methyl]piperidin-2-one
CID 95217289
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(3-methylbutyl)amino]methyl]piperidin-2-one
CID 56760666
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]methyl]piperidin-2-one
CID 95191384
2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methyl-methylamino]-N-methylacetamide
CID 95193525
(5R)-7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(thiophene-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 42193574
(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
CID 95219686
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one?
The IUPAC name of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one (CID 56759576) is 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one.
What is the SMILES notation for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one?
The canonical SMILES for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one is COc1ccc(F)c(CN2CCCC(O)(CN(C)Cc3ccsc3)C2=O)c1.
What is the InChIKey of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one?
The InChIKey is QSSYXIQABBENID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O3S/c1-22(11-15-6-9-27-13-15)14-20(25)7-3-8-23(19(20)24)12-16-10-17(26-2)4-5-18(16)21/h4-6,9-10,13,25H,3,7-8,11-12,14H2,1-2H3.
What are the key properties of 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one?
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one has a molecular weight of 392.50 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]piperidin-2-one is sourced from PubChem (CID 56759576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).