2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole

C20H19FN2O4S — CID 56804118

IUPAC2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1cccc(-c2nnc(C3(c4cccc(F)c4)CCOCC3)o2)c1
InChIInChI=1S/C20H19FN2O4S/c1-28(24,25)17-7-2-4-14(12-17)18-22-23-19(27-18)20(8-10-26-11-9-20)15-5-3-6-16(21)13-15/h2-7,12-13H,8-11H2,1H3
InChIKeyXTWRSFMZEBYDCS-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.38
Rot. Bonds4

About 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole

2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 56804118) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID56804118
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCS(=O)(=O)c1cccc(-c2nnc(C3(c4cccc(F)c4)CCOCC3)o2)c1
InChIInChI=1S/C20H19FN2O4S/c1-28(24,25)17-7-2-4-14(12-17)18-22-23-19(27-18)20(8-10-26-11-9-20)15-5-3-6-16(21)13-15/h2-7,12-13H,8-11H2,1H3
InChIKeyXTWRSFMZEBYDCS-UHFFFAOYSA-N
XLogP3.38
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenyl)-5-[4-(3-fluorophenyl)oxan-4-yl]-1,3,4-oxadiazole
CID 56784934
2-cyclopropyl-5-[4-(3-fluorophenyl)oxan-4-yl]-1,3,4-oxadiazole
CID 56784944
2-[4-(4-chlorophenyl)oxan-4-yl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 56804099
5-(3-methylsulfonylphenyl)-N-(oxolan-3-yl)-1,3,4-oxadiazol-2-amine
CID 167851989
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenyloxan-4-yl)-1,3,4-oxadiazole
CID 56804043
N-methyl-1-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162688
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 41028239
2-(4-fluorophenyl)-N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43977726
2-[4-(3-chlorophenyl)oxan-4-yl]-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 56804083
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16822896
2-[4-(1,3-benzodioxol-5-yl)oxan-4-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 56804029
(E)-3-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252348

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole (CID 56804118) is 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole is CS(=O)(=O)c1cccc(-c2nnc(C3(c4cccc(F)c4)CCOCC3)o2)c1.
What is the InChIKey of 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is XTWRSFMZEBYDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-28(24,25)17-7-2-4-14(12-17)18-22-23-19(27-18)20(8-10-26-11-9-20)15-5-3-6-16(21)13-15/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole?
2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 402.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorophenyl)oxan-4-yl]-5-(3-methylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 56804118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).