N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C19H20N4O5S2 — CID 100556611

IUPACN-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C19H20N4O5S2/c1-12-4-7-14(8-5-12)17(24)21-18-22-23-19(29-18)30(25,26)20-11-13-6-9-15(27-2)16(10-13)28-3/h4-10,20H,11H2,1-3H3,(H,21,22,24)
InChIKeyDLKIAWQYSYMUSH-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.59
Rot. Bonds8

About N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 100556611) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID100556611
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC
InChIInChI=1S/C19H20N4O5S2/c1-12-4-7-14(8-5-12)17(24)21-18-22-23-19(29-18)30(25,26)20-11-13-6-9-15(27-2)16(10-13)28-3/h4-10,20H,11H2,1-3H3,(H,21,22,24)
InChIKeyDLKIAWQYSYMUSH-UHFFFAOYSA-N
XLogP2.59
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-[3-(3,4-dimethoxyphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100520564
N-[5-[(3-methylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100572681
N-[5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100558651
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989
N-[5-[(3,4-dimethylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110779637
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
4-methyl-N-[5-(3-phenylpropylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100563510
N-[5-[[3-(methoxymethyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100562606
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 20921620
4-methyl-N-[5-[2-(4-propylphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100564543

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 100556611) is N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is COc1ccc(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is DLKIAWQYSYMUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-12-4-7-14(8-5-12)17(24)21-18-22-23-19(29-18)30(25,26)20-11-13-6-9-15(27-2)16(10-13)28-3/h4-10,20H,11H2,1-3H3,(H,21,22,24).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 448.53 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 100556611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).