2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

C21H23N3O6S — CID 43974899

IUPAC2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)c1OC
InChIInChI=1S/C21H23N3O6S/c1-13(2)31(26,27)15-10-8-14(9-11-15)12-18-23-24-21(30-18)22-20(25)16-6-5-7-17(28-3)19(16)29-4/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyHUAMWLLAPQSTAU-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.11
Rot. Bonds8

About 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide

2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 43974899) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID43974899
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)c1OC
InChIInChI=1S/C21H23N3O6S/c1-13(2)31(26,27)15-10-8-14(9-11-15)12-18-23-24-21(30-18)22-20(25)16-6-5-7-17(28-3)19(16)29-4/h5-11,13H,12H2,1-4H3,(H,22,24,25)
InChIKeyHUAMWLLAPQSTAU-UHFFFAOYSA-N
XLogP3.11
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethoxybenzamide
CID 43973812
3-methoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974806
2-(3-methoxyphenyl)-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43975016
3-phenoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974867
2-phenyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974889
3-oxo-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzo[f]chromene-2-carboxamide
CID 43974843
4-methylsulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974919
4-[benzyl(methyl)sulfamoyl]-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43974885
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethoxybenzamide
CID 43977611
N-[5-[(3,4-dimethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxybenzamide
CID 43974321
2-(4-methoxyphenyl)sulfanyl-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]acetamide
CID 43974941
2,3-dimethoxy-N-[5-(2-phenylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44921656

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide (CID 43974899) is 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2nnc(Cc3ccc(S(=O)(=O)C(C)C)cc3)o2)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is HUAMWLLAPQSTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13(2)31(26,27)15-10-8-14(9-11-15)12-18-23-24-21(30-18)22-20(25)16-6-5-7-17(28-3)19(16)29-4/h5-11,13H,12H2,1-4H3,(H,22,24,25).
What are the key properties of 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide?
2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 445.50 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[5-[(4-propan-2-ylsulfonylphenyl)methyl]-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 43974899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).