3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide

C18H16ClFN2O4S2 — CID 2819905

IUPAC3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide
SMILESCCCS(=O)(=O)c1cscc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C18H16ClFN2O4S2/c1-3-7-28(24,25)14-9-27-8-13(14)21-18(23)15-10(2)26-22-17(15)16-11(19)5-4-6-12(16)20/h4-6,8-9H,3,7H2,1-2H3,(H,21,23)
InChIKeyQHVOMEMRCSEBSH-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.94
Rot. Bonds6

About 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide (PubChem CID 2819905) has the molecular formula C18H16ClFN2O4S2 and a molecular weight of 442.92 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide
PubChem CID2819905
Molecular FormulaC18H16ClFN2O4S2
Molecular Weight442.92 g/mol
Exact Mass442.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide
SMILESCCCS(=O)(=O)c1cscc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIInChI=1S/C18H16ClFN2O4S2/c1-3-7-28(24,25)14-9-27-8-13(14)21-18(23)15-10(2)26-22-17(15)16-11(19)5-4-6-12(16)20/h4-6,8-9H,3,7H2,1-2H3,(H,21,23)
InChIKeyQHVOMEMRCSEBSH-UHFFFAOYSA-N
XLogP4.94
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(butylsulfamoyl)phenyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2186453
3-(2-chlorophenyl)-5-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1,2-oxazole-4-carboxamide
CID 1087200
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(2-thienylmethyl)-4-isoxazolecarboxamide
CID 1247720
3-(2-chlorophenyl)-5-methyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 3245964
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 16294273
5-amino-3-(5-chlorothiophen-2-yl)-N-(4-sulfamoylphenyl)-1,2-oxazole-4-carboxamide
CID 134141378
N-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1245143
3-(2-chloro-6-fluorophenyl)-N-{5-[(dimethylamino)sulfonyl]-2-methylphenyl}-5-methyl-4-isoxazolecarboxamide
CID 2812924
1-[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-(4-propan-2-ylsulfonylthiophen-3-yl)urea
CID 2819931
3-(2-chlorophenyl)-N-(1,1-dioxidotetrahydro-3-thienyl)-5-methyl-4-isoxazolecarboxamide
CID 2911742
3-(2-chloro-6-fluorophenyl)-N-((1,1-dioxidotetrahydrothiophen-3-yl)carbamothioyl)-5-methylisoxazole-4-carboxamide
CID 2928375
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-4-carboxamide
CID 3368044

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide (CID 2819905) is 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide is CCCS(=O)(=O)c1cscc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide?
The InChIKey is QHVOMEMRCSEBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4S2/c1-3-7-28(24,25)14-9-27-8-13(14)21-18(23)15-10(2)26-22-17(15)16-11(19)5-4-6-12(16)20/h4-6,8-9H,3,7H2,1-2H3,(H,21,23).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide?
3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide has a molecular weight of 442.92 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-methyl-N-(4-propylsulfonylthiophen-3-yl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2819905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).