N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide

C20H22N4O6S — CID 53131909

IUPACN-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)c1OC
InChIInChI=1S/C20H22N4O6S/c1-24(2)31(26,27)15-10-8-13(9-11-15)19-22-23-20(30-19)18(25)21-12-14-6-5-7-16(28-3)17(14)29-4/h5-11H,12H2,1-4H3,(H,21,25)
InChIKeyVMURNZXWSCERGO-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.93
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 53131909) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID53131909
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)c1OC
InChIInChI=1S/C20H22N4O6S/c1-24(2)31(26,27)15-10-8-13(9-11-15)19-22-23-20(30-19)18(25)21-12-14-6-5-7-16(28-3)17(14)29-4/h5-11H,12H2,1-4H3,(H,21,25)
InChIKeyVMURNZXWSCERGO-UHFFFAOYSA-N
XLogP1.93
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,3-dimethoxybenzamide
CID 43977611
N-[(3,5-difluorophenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 53011963
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 55595810
N-cyclohexyl-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
CID 53011956
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-3-methoxynaphthalene-2-carboxamide
CID 43977601
N-[(2,3-dimethoxyphenyl)methyl]-5-[(2-methoxyphenyl)-methylsulfamoyl]-2-methylbenzamide
CID 46586819
5-[4-(dimethylsulfamoyl)phenyl]-N-[(1S)-1-thiophen-2-ylpropyl]-1,3,4-oxadiazole-2-carboxamide
CID 95092491
5-[4-(dimethylsulfamoyl)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3,4-oxadiazole-2-carboxamide
CID 53131924
2-chloro-5-(dimethylsulfamoyl)-N-[(2-methoxyphenyl)methyl]benzamide
CID 2713234
5-[4-(dimethylsulfamoyl)phenyl]-N-[(1R)-1-pyridin-3-ylethyl]-1,3,4-oxadiazole-2-carboxamide
CID 95092482
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 43977695
N-[5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]-2-(4-fluorophenyl)acetamide
CID 43977636

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 53131909) is N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is COc1cccc(CNC(=O)c2nnc(-c3ccc(S(=O)(=O)N(C)C)cc3)o2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is VMURNZXWSCERGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-24(2)31(26,27)15-10-8-13(9-11-15)19-22-23-20(30-19)18(25)21-12-14-6-5-7-16(28-3)17(14)29-4/h5-11H,12H2,1-4H3,(H,21,25).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 446.49 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-5-[4-(dimethylsulfamoyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 53131909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).