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

C18H18N4O4S3 — CID 16578573

IUPAC2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C18H18N4O4S3/c1-26-14-7-3-13(4-8-14)20-17-21-22-18(28-17)27-11-16(23)19-12-5-9-15(10-6-12)29(2,24)25/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyVQUSCCVBPAKSMS-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.42
Rot. Bonds8

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

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 16578573) has the molecular formula C18H18N4O4S3 and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
PubChem CID16578573
Molecular FormulaC18H18N4O4S3
Molecular Weight450.57 g/mol
Exact Mass450.05
IUPAC Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C18H18N4O4S3/c1-26-14-7-3-13(4-8-14)20-17-21-22-18(28-17)27-11-16(23)19-12-5-9-15(10-6-12)29(2,24)25/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyVQUSCCVBPAKSMS-UHFFFAOYSA-N
XLogP3.42
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 16538798
N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16538794
N-(4-iodophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2468241
N-[4-(dimethylamino)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3312497
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24569937
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2611708
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2689529
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4811729
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7825176
N-(3-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9221320

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide (CID 16578573) is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide is COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is VQUSCCVBPAKSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S3/c1-26-14-7-3-13(4-8-14)20-17-21-22-18(28-17)27-11-16(23)19-12-5-9-15(10-6-12)29(2,24)25/h3-10H,11H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide?
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 450.57 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 16578573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).