(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one

C18H23FN4O3S — CID 95188279

IUPAC(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@@](O)(CNCc3snnc3C)C2=O)c1
InChIInChI=1S/C18H23FN4O3S/c1-12-16(27-22-21-12)9-20-11-18(25)6-3-7-23(17(18)24)10-13-8-14(26-2)4-5-15(13)19/h4-5,8,20,25H,3,6-7,9-11H2,1-2H3/t18-/m1/s1
InChIKeyQXOHJJOLWBPTFT-GOSISDBHSA-N
MW394.47 g/mol
LogP1.64
Rot. Bonds7

About (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one

(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one (PubChem CID 95188279) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one
PubChem CID95188279
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Name(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@@](O)(CNCc3snnc3C)C2=O)c1
InChIInChI=1S/C18H23FN4O3S/c1-12-16(27-22-21-12)9-20-11-18(25)6-3-7-23(17(18)24)10-13-8-14(26-2)4-5-15(13)19/h4-5,8,20,25H,3,6-7,9-11H2,1-2H3/t18-/m1/s1
InChIKeyQXOHJJOLWBPTFT-GOSISDBHSA-N
XLogP1.64
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
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-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1,2-oxazol-5-ylmethylamino)methyl]piperidin-2-one
CID 95190074
3-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200120
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[[1-(hydroxymethyl)cyclobutyl]methylamino]methyl]piperidin-2-one
CID 56752510
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one
CID 56748178
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-phenylethylamino)methyl]piperidin-2-one
CID 95553831
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one
CID 95221796

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one (CID 95188279) is (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one is COc1ccc(F)c(CN2CCC[C@@](O)(CNCc3snnc3C)C2=O)c1.
What is the InChIKey of (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is QXOHJJOLWBPTFT-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-12-16(27-22-21-12)9-20-11-18(25)6-3-7-23(17(18)24)10-13-8-14(26-2)4-5-15(13)19/h4-5,8,20,25H,3,6-7,9-11H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one?
(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 394.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[(4-methylthiadiazol-5-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 95188279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).