N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide

C19H20N4O4S3 — CID 100722218

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O
InChIInChI=1S/C19H20N4O4S3/c1-27-16-11-7-6-10-15(16)23(30(2,25)26)12-17(24)20-18-21-22-19(29-18)28-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,20,21,24)
InChIKeyJSIAFAQUKJMKOZ-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.24
Rot. Bonds9

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 100722218) has the molecular formula C19H20N4O4S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID100722218
Molecular FormulaC19H20N4O4S3
Molecular Weight464.59 g/mol
Exact Mass464.06
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O
InChIInChI=1S/C19H20N4O4S3/c1-27-16-11-7-6-10-15(16)23(30(2,25)26)12-17(24)20-18-21-22-19(29-18)28-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,20,21,24)
InChIKeyJSIAFAQUKJMKOZ-UHFFFAOYSA-N
XLogP3.24
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 100560440
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100751769
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100565729
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 100572286
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 100668394
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100526896
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100757719
methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100552200
N-(3-benzylsulfanylpropyl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 30243383

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide (CID 100722218) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide is COc1ccccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is JSIAFAQUKJMKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S3/c1-27-16-11-7-6-10-15(16)23(30(2,25)26)12-17(24)20-18-21-22-19(29-18)28-13-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,20,21,24).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 464.59 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 100722218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).