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

C17H17N5O4S3 — CID 16538798

IUPAC2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C17H17N5O4S3/c1-26-13-6-2-12(3-7-13)20-16-21-22-17(28-16)27-10-15(23)19-11-4-8-14(9-5-11)29(18,24)25/h2-9H,10H2,1H3,(H,19,23)(H,20,21)(H2,18,24,25)
InChIKeyZHJOPXYXJVIILX-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.67
Rot. Bonds8

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

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16538798) has the molecular formula C17H17N5O4S3 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
PubChem CID16538798
Molecular FormulaC17H17N5O4S3
Molecular Weight451.56 g/mol
Exact Mass451.04
IUPAC Name2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1
InChIInChI=1S/C17H17N5O4S3/c1-26-13-6-2-12(3-7-13)20-16-21-22-17(28-16)27-10-15(23)19-11-4-8-14(9-5-11)29(18,24)25/h2-9H,10H2,1H3,(H,19,23)(H,20,21)(H2,18,24,25)
InChIKeyZHJOPXYXJVIILX-UHFFFAOYSA-N
XLogP2.67
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 16578573
N-[4-(dimethylsulfamoyl)phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16538794
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2107113
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-(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-(3-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9221320
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 55317415
2-[[5-(2,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7825176

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The IUPAC name of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide (CID 16538798) is 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide is COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)cc1.
What is the InChIKey of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
The InChIKey is ZHJOPXYXJVIILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S3/c1-26-13-6-2-12(3-7-13)20-16-21-22-17(28-16)27-10-15(23)19-11-4-8-14(9-5-11)29(18,24)25/h2-9H,10H2,1H3,(H,19,23)(H,20,21)(H2,18,24,25).
What are the key properties of 2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide?
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 451.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 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-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16538798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).