N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide

C18H18N4O3S3 — CID 17439101

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C18H18N4O3S3/c1-22(2)28(24,25)15-10-6-9-14(11-15)16(23)19-17-20-21-18(27-17)26-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,20,23)
InChIKeyZLGCTKKAALNTMB-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.33
Rot. Bonds7

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide (PubChem CID 17439101) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
PubChem CID17439101
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C18H18N4O3S3/c1-22(2)28(24,25)15-10-6-9-14(11-15)16(23)19-17-20-21-18(27-17)26-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,20,23)
InChIKeyZLGCTKKAALNTMB-UHFFFAOYSA-N
XLogP3.33
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 2114843
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-bromobenzamide
CID 7742213
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 8800607
3-[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]acetyl]-N,N-dimethylbenzenesulfonamide
CID 110828856
3-[cyclohexyl(methyl)sulfamoyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 2641462
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3319397
N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide
CID 17397873
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100757719
3-chloro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864455
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
CID 100711277

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide (CID 17439101) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide?
The InChIKey is ZLGCTKKAALNTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-22(2)28(24,25)15-10-6-9-14(11-15)16(23)19-17-20-21-18(27-17)26-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H,19,20,23).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide has a molecular weight of 434.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 17439101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).