[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone

C16H17FN2O3S — CID 110146736

IUPAC[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESC[C@]1(O)CN(C(=O)c2cscn2)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C16H17FN2O3S/c1-16(21)9-19(15(20)13-8-23-10-18-13)6-5-14(16)22-12-4-2-3-11(17)7-12/h2-4,7-8,10,14,21H,5-6,9H2,1H3/t14-,16-/m0/s1
InChIKeyQGXKIIIOYJUPOO-HOCLYGCPSA-N
MW336.39 g/mol
LogP2.33
Rot. Bonds3

About [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone

[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 110146736) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID110146736
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESC[C@]1(O)CN(C(=O)c2cscn2)CC[C@@H]1Oc1cccc(F)c1
InChIInChI=1S/C16H17FN2O3S/c1-16(21)9-19(15(20)13-8-23-10-18-13)6-5-14(16)22-12-4-2-3-11(17)7-12/h2-4,7-8,10,14,21H,5-6,9H2,1H3/t14-,16-/m0/s1
InChIKeyQGXKIIIOYJUPOO-HOCLYGCPSA-N
XLogP2.33
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164758
1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 110146518
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone
CID 110146769
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 110159437
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-pyrazin-2-ylpiperidin-3-ol
CID 110146307
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164799
(3S,4S)-4-(3-fluorophenoxy)-3-methyl-1-(1,3-thiazol-5-ylmethyl)piperidin-3-ol
CID 110145947
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 110159351
[(3R,4R)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridazin-3-ylmethanone
CID 110146596
[4-(3-fluorophenoxy)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95811364
[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 110145957

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 110146736) is [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone is C[C@]1(O)CN(C(=O)c2cscn2)CC[C@@H]1Oc1cccc(F)c1.
What is the InChIKey of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is QGXKIIIOYJUPOO-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-16(21)9-19(15(20)13-8-23-10-18-13)6-5-14(16)22-12-4-2-3-11(17)7-12/h2-4,7-8,10,14,21H,5-6,9H2,1H3/t14-,16-/m0/s1.
What are the key properties of [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 336.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 110146736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).