[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C16H19ClFN3O4S — CID 19491329

IUPAC[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C16H19ClFN3O4S/c1-2-26(23,24)21-8-6-20(7-9-21)16(22)14-10-13(19-25-14)15-11(17)4-3-5-12(15)18/h3-5,14H,2,6-10H2,1H3
InChIKeyNDTDRZHXKLOBOL-UHFFFAOYSA-N
MW403.86 g/mol
LogP1.47
Rot. Bonds4

About [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 19491329) has the molecular formula C16H19ClFN3O4S and a molecular weight of 403.86 g/mol. Its IUPAC name is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID19491329
Molecular FormulaC16H19ClFN3O4S
Molecular Weight403.86 g/mol
Exact Mass403.08
IUPAC Name[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1
InChIInChI=1S/C16H19ClFN3O4S/c1-2-26(23,24)21-8-6-20(7-9-21)16(22)14-10-13(19-25-14)15-11(17)4-3-5-12(15)18/h3-5,14H,2,6-10H2,1H3
InChIKeyNDTDRZHXKLOBOL-UHFFFAOYSA-N
XLogP1.47
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 51853763
1-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
CID 1093598
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 171133345
(5R)-3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093600
[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 3158123
[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 42816767
(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7259831
3-(2-chloro-6-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489486
3-(2-chloro-6-fluorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158048
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 19491382
3-(2-chloro-6-fluorophenyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489574
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-chloro-6-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491290

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 19491329) is [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)C2CC(c3c(F)cccc3Cl)=NO2)CC1.
What is the InChIKey of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is NDTDRZHXKLOBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O4S/c1-2-26(23,24)21-8-6-20(7-9-21)16(22)14-10-13(19-25-14)15-11(17)4-3-5-12(15)18/h3-5,14H,2,6-10H2,1H3.
What are the key properties of [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 403.86 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 19491329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).