5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one

C23H18F2N2O3S — CID 162106420

IUPAC5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCCc1c(-c2nn(C)c(=O)o2)cccc1-c1ccc(C(=O)Cc2c(F)cccc2F)s1
InChIInChI=1S/C23H18F2N2O3S/c1-3-13-14(6-4-7-15(13)22-26-27(2)23(29)30-22)20-10-11-21(31-20)19(28)12-16-17(24)8-5-9-18(16)25/h4-11H,3,12H2,1-2H3
InChIKeyZFOKRAMWQQPTRI-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.03
Rot. Bonds6

About 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one

5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one (PubChem CID 162106420) has the molecular formula C23H18F2N2O3S and a molecular weight of 440.47 g/mol. Its IUPAC name is 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one
PubChem CID162106420
Molecular FormulaC23H18F2N2O3S
Molecular Weight440.47 g/mol
Exact Mass440.10
IUPAC Name5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one
SMILESCCc1c(-c2nn(C)c(=O)o2)cccc1-c1ccc(C(=O)Cc2c(F)cccc2F)s1
InChIInChI=1S/C23H18F2N2O3S/c1-3-13-14(6-4-7-15(13)22-26-27(2)23(29)30-22)20-10-11-21(31-20)19(28)12-16-17(24)8-5-9-18(16)25/h4-11H,3,12H2,1-2H3
InChIKeyZFOKRAMWQQPTRI-UHFFFAOYSA-N
XLogP5.03
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one (CID 162106420) is 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one is CCc1c(-c2nn(C)c(=O)o2)cccc1-c1ccc(C(=O)Cc2c(F)cccc2F)s1.
What is the InChIKey of 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one?
The InChIKey is ZFOKRAMWQQPTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3S/c1-3-13-14(6-4-7-15(13)22-26-27(2)23(29)30-22)20-10-11-21(31-20)19(28)12-16-17(24)8-5-9-18(16)25/h4-11H,3,12H2,1-2H3.
What are the key properties of 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one?
5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one has a molecular weight of 440.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[5-[2-(2,6-difluorophenyl)acetyl]thiophen-2-yl]-2-ethylphenyl]-3-methyl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 162106420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).