4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

C21H24N4O3S3 — CID 40832856

IUPAC4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1
InChIInChI=1S/C21H24N4O3S3/c1-4-25(5-2)31(27,28)18-12-10-16(11-13-18)19(26)22-20-23-24-21(30-20)29-14-17-9-7-6-8-15(17)3/h6-13H,4-5,14H2,1-3H3,(H,22,23,26)
InChIKeyHAAZVXIEYAATLR-UHFFFAOYSA-N
MW476.65 g/mol
LogP4.42
Rot. Bonds9

About 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide

4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832856) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40832856
Molecular FormulaC21H24N4O3S3
Molecular Weight476.65 g/mol
Exact Mass476.10
IUPAC Name4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1
InChIInChI=1S/C21H24N4O3S3/c1-4-25(5-2)31(27,28)18-12-10-16(11-13-18)19(26)22-20-23-24-21(30-20)29-14-17-9-7-6-8-15(17)3/h6-13H,4-5,14H2,1-3H3,(H,22,23,26)
InChIKeyHAAZVXIEYAATLR-UHFFFAOYSA-N
XLogP4.42
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.65
LogP ≤ 54.42
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

4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
ethyl 2-[[5-[[4-(diethylsulfamoyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23820424
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]naphthalene-2-carboxamide
CID 44957715
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
CID 18864357
2-chloro-5-(diethylsulfamoyl)-N-[5-[(2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 16550788
N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 7191037
2-chloro-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864326
2-ethyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 40833553
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 16813775
4-(diethylsulfamoyl)-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956569
2-ethoxy-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1266603
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(diethylsulfamoyl)benzamide
CID 44956578

Frequently Asked Questions

What is the IUPAC name of 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 40832856) is 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1.
What is the InChIKey of 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is HAAZVXIEYAATLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-4-25(5-2)31(27,28)18-12-10-16(11-13-18)19(26)22-20-23-24-21(30-20)29-14-17-9-7-6-8-15(17)3/h6-13H,4-5,14H2,1-3H3,(H,22,23,26).
What are the key properties of 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 476.65 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylsulfamoyl)-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).