2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone

C21H25FN2O3 — CID 58563891

IUPAC2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)c2ccc(F)cc2)no1
InChIInChI=1S/C21H25FN2O3/c1-21(2,3)19-13-16(23-27-19)12-18(25)17-6-4-5-11-24(17)20(26)14-7-9-15(22)10-8-14/h7-10,13,17H,4-6,11-12H2,1-3H3/t17-/m0/s1
InChIKeyXBRPQDTWKQUOBG-KRWDZBQOSA-N
MW372.44 g/mol
LogP3.92
Rot. Bonds4

About 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone

2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone (PubChem CID 58563891) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone
PubChem CID58563891
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone
SMILESCC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)c2ccc(F)cc2)no1
InChIInChI=1S/C21H25FN2O3/c1-21(2,3)19-13-16(23-27-19)12-18(25)17-6-4-5-11-24(17)20(26)14-7-9-15(22)10-8-14/h7-10,13,17H,4-6,11-12H2,1-3H3/t17-/m0/s1
InChIKeyXBRPQDTWKQUOBG-KRWDZBQOSA-N
XLogP3.92
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone with MolForge

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Related Compounds

1-Propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 9817231
N-cyclohexyl-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 3158158
N-cyclohexyl-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093791
3-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2-oxazole-5-carboxamide
CID 17096081
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-methylisoxazol-5-yl)phenyl]ethane-1,2-dione
CID 24996344
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[3-fluoro-4-(3-methylisoxazol-5-yl)phenyl]ethane-1,2-dione
CID 44191581
(3S,6S)-6-(4-fluorophenyl)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-piperazin-2-one
CID 60141394
(3S,6S)-6-(2-fluorophenyl)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-piperazin-2-one
CID 60141396
(3S,6S)-6-(3-fluorophenyl)-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutylpiperazin-2-one
CID 60141539
(3S,6S)-4-(5-(4-Fluorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 60142635
(3S,6S)-4-(5-(2,4-difluorophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 60142896
(3S,6S)-6-cyclopentyl-4-(5-(4-fluorophenyl)isoxazole-3-carbonyl)-3-isobutyl-piperazin-2-one
CID 60142900

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone?
The IUPAC name of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone (CID 58563891) is 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone.
What is the SMILES notation for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone?
The canonical SMILES for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone is CC(C)(C)c1cc(CC(=O)[C@@H]2CCCCN2C(=O)c2ccc(F)cc2)no1.
What is the InChIKey of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone?
The InChIKey is XBRPQDTWKQUOBG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-21(2,3)19-13-16(23-27-19)12-18(25)17-6-4-5-11-24(17)20(26)14-7-9-15(22)10-8-14/h7-10,13,17H,4-6,11-12H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone?
2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone has a molecular weight of 372.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(2S)-1-(4-fluorobenzoyl)piperidin-2-yl]ethanone is sourced from PubChem (CID 58563891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).