2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide

C19H20N4O3S3 — CID 24569937

IUPAC2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)s2)cc1C
InChIInChI=1S/C19H20N4O3S3/c1-12-4-5-15(10-13(12)2)21-18-22-23-19(28-18)27-11-17(24)20-14-6-8-16(9-7-14)29(3,25)26/h4-10H,11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyHURLWSTYISBQJC-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.03
Rot. Bonds7

About 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide

2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 24569937) has the molecular formula C19H20N4O3S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID24569937
Molecular FormulaC19H20N4O3S3
Molecular Weight448.60 g/mol
Exact Mass448.07
IUPAC Name2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)s2)cc1C
InChIInChI=1S/C19H20N4O3S3/c1-12-4-5-15(10-13(12)2)21-18-22-23-19(28-18)27-11-17(24)20-14-6-8-16(9-7-14)29(3,25)26/h4-10H,11H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyHURLWSTYISBQJC-UHFFFAOYSA-N
XLogP4.03
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 16578573
N-(3,5-dimethoxyphenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23881198
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 23876822
N-(2,4-dichlorophenyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23911509
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9220853
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 8870027
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 23884854
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2107113
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 8870091

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide (CID 24569937) is 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide is Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)s2)cc1C.
What is the InChIKey of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is HURLWSTYISBQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S3/c1-12-4-5-15(10-13(12)2)21-18-22-23-19(28-18)27-11-17(24)20-14-6-8-16(9-7-14)29(3,25)26/h4-10H,11H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 448.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 24569937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).