(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one

C19H24FN3O3S — CID 95221796

IUPAC(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CNCCc3nccs3)C2=O)c1
InChIInChI=1S/C19H24FN3O3S/c1-26-15-3-4-16(20)14(11-15)12-23-9-2-6-19(25,18(23)24)13-21-7-5-17-22-8-10-27-17/h3-4,8,10-11,21,25H,2,5-7,9,12-13H2,1H3/t19-/m0/s1
InChIKeyXXIUUIKYCMMVJQ-IBGZPJMESA-N
MW393.48 g/mol
LogP1.98
Rot. Bonds8

About (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one (PubChem CID 95221796) has the molecular formula C19H24FN3O3S and a molecular weight of 393.48 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one
PubChem CID95221796
Molecular FormulaC19H24FN3O3S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CNCCc3nccs3)C2=O)c1
InChIInChI=1S/C19H24FN3O3S/c1-26-15-3-4-16(20)14(11-15)12-23-9-2-6-19(25,18(23)24)13-21-7-5-17-22-8-10-27-17/h3-4,8,10-11,21,25H,2,5-7,9,12-13H2,1H3/t19-/m0/s1
InChIKeyXXIUUIKYCMMVJQ-IBGZPJMESA-N
XLogP1.98
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
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-[(2-phenylethylamino)methyl]piperidin-2-one
CID 95553831
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
CID 95220202
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
CID 56748883
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
CID 95216690
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
CID 56708991
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121
3-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200120
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(1H-imidazol-2-ylmethylamino)methyl]piperidin-2-one
CID 56748178

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one (CID 95221796) is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one is COc1ccc(F)c(CN2CCC[C@](O)(CNCCc3nccs3)C2=O)c1.
What is the InChIKey of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one?
The InChIKey is XXIUUIKYCMMVJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24FN3O3S/c1-26-15-3-4-16(20)14(11-15)12-23-9-2-6-19(25,18(23)24)13-21-7-5-17-22-8-10-27-17/h3-4,8,10-11,21,25H,2,5-7,9,12-13H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one?
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one has a molecular weight of 393.48 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one is sourced from PubChem (CID 95221796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).