7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide

C21H19N3O6S — CID 43975240

IUPAC7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3nnc(Cc4ccc(S(C)(=O)=O)cc4)o3)oc12
InChIInChI=1S/C21H19N3O6S/c1-3-28-16-6-4-5-14-12-17(29-19(14)16)20(25)22-21-24-23-18(30-21)11-13-7-9-15(10-8-13)31(2,26)27/h4-10,12H,3,11H2,1-2H3,(H,22,24,25)
InChIKeyOEGRJSXNSRFWLQ-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.46
Rot. Bonds7

About 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide

7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 43975240) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
PubChem CID43975240
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
SMILESCCOc1cccc2cc(C(=O)Nc3nnc(Cc4ccc(S(C)(=O)=O)cc4)o3)oc12
InChIInChI=1S/C21H19N3O6S/c1-3-28-16-6-4-5-14-12-17(29-19(14)16)20(25)22-21-24-23-18(30-21)11-13-7-9-15(10-8-13)31(2,26)27/h4-10,12H,3,11H2,1-2H3,(H,22,24,25)
InChIKeyOEGRJSXNSRFWLQ-UHFFFAOYSA-N
XLogP3.46
TPSA124.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-ethoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43974153
7-methoxy-N-[5-[(4-methylsulfanylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 43973948
N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 40957405
3-ethylsulfonyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975189
2,6-difluoro-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975144
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide
CID 43976295
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-7-ethoxy-1-benzofuran-2-carboxamide
CID 40888894
N-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4-oxadiazol-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 41226801
3-ethylsulfanyl-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43975188
N-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylbenzamide
CID 16917609
N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-methoxy-2-oxochromene-3-carboxamide
CID 43973904
N-(2,3-dimethylphenyl)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40888863

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide (CID 43975240) is 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide is CCOc1cccc2cc(C(=O)Nc3nnc(Cc4ccc(S(C)(=O)=O)cc4)o3)oc12.
What is the InChIKey of 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is OEGRJSXNSRFWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-28-16-6-4-5-14-12-17(29-19(14)16)20(25)22-21-24-23-18(30-21)11-13-7-9-15(10-8-13)31(2,26)27/h4-10,12H,3,11H2,1-2H3,(H,22,24,25).
What are the key properties of 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide?
7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-[5-[(4-methylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 43975240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).