[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

C17H20FN3O3 — CID 100630826

IUPAC[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H20FN3O3/c1-11(22)14-15(12-3-5-13(18)6-4-12)19-24-16(14)17(23)21-9-7-20(2)8-10-21/h3-6,11,22H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyHTIHHBMLOYHKDR-NSHDSACASA-N
MW333.36 g/mol
LogP1.92
Rot. Bonds3

About [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone

[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 100630826) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID100630826
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H20FN3O3/c1-11(22)14-15(12-3-5-13(18)6-4-12)19-24-16(14)17(23)21-9-7-20(2)8-10-21/h3-6,11,22H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyHTIHHBMLOYHKDR-NSHDSACASA-N
XLogP1.92
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162803835
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 100630711
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]piperazin-1-yl]ethanone
CID 100631588
N-[1-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 162823890
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124877644
1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162981738
[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-5-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 162800426
1-[4-[3-(4-fluorophenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 162913152
[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124877054
3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
CID 100630633
3-(4-fluorophenyl)-4-(1-hydroxyethyl)-N-(1-phenylethyl)-1,2-oxazole-5-carboxamide
CID 162800225
N-cyclohexyl-N-ethyl-3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carboxamide
CID 100630418

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 100630826) is [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is C[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(C)CC1.
What is the InChIKey of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HTIHHBMLOYHKDR-NSHDSACASA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-11(22)14-15(12-3-5-13(18)6-4-12)19-24-16(14)17(23)21-9-7-20(2)8-10-21/h3-6,11,22H,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 333.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 100630826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).