[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C15H18FN3O4S — CID 171133345

IUPAC[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
InChIInChI=1S/C15H18FN3O4S/c1-24(21,22)19-8-6-18(7-9-19)15(20)14-10-13(17-23-14)11-2-4-12(16)5-3-11/h2-5,14H,6-10H2,1H3
InChIKeyPTNYUPVGCLKPLT-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.42
Rot. Bonds3

About [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 171133345) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID171133345
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
InChIInChI=1S/C15H18FN3O4S/c1-24(21,22)19-8-6-18(7-9-19)15(20)14-10-13(17-23-14)11-2-4-12(16)5-3-11/h2-5,14H,6-10H2,1H3
InChIKeyPTNYUPVGCLKPLT-UHFFFAOYSA-N
XLogP0.42
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19493432
(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 28855257
[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17095924
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3158123
[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7260075
(2-ethylpiperidin-1-yl)-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 20869140
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 19491329
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 40503563
(5R)-N-tert-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503766
3,4-dihydro-2H-quinolin-1-yl-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 6622781
[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 42816767
(5R)-N-cyclopropyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29089743

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 171133345) is [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is PTNYUPVGCLKPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-24(21,22)19-8-6-18(7-9-19)15(20)14-10-13(17-23-14)11-2-4-12(16)5-3-11/h2-5,14H,6-10H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 355.39 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 171133345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).