N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide

C8H13N5O4S3 — CID 121029593

IUPACN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)Nc1nnc(SCC(N)=O)s1)S(C)(=O)=O
InChIInChI=1S/C8H13N5O4S3/c1-13(20(2,16)17)3-6(15)10-7-11-12-8(19-7)18-4-5(9)14/h3-4H2,1-2H3,(H2,9,14)(H,10,11,15)
InChIKeyRURILLYCLOKKCN-UHFFFAOYSA-N
MW339.42 g/mol
LogP-1.05
Rot. Bonds7

About N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide

N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (PubChem CID 121029593) has the molecular formula C8H13N5O4S3 and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
PubChem CID121029593
Molecular FormulaC8H13N5O4S3
Molecular Weight339.42 g/mol
Exact Mass339.01
IUPAC NameN-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)Nc1nnc(SCC(N)=O)s1)S(C)(=O)=O
InChIInChI=1S/C8H13N5O4S3/c1-13(20(2,16)17)3-6(15)10-7-11-12-8(19-7)18-4-5(9)14/h3-4H2,1-2H3,(H2,9,14)(H,10,11,15)
InChIKeyRURILLYCLOKKCN-UHFFFAOYSA-N
XLogP-1.05
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
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

2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121029657
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121029628
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029637
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029682
2-[methyl(methylsulfonyl)amino]-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121029665
ethyl 2-[[5-[[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30750056
methyl 2-[[5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764829
2-[methyl(methylsulfonyl)amino]-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 55606707
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516262
2-[[5-[2-(methylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9375739
2-(4-bromo-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100508571

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The IUPAC name of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (CID 121029593) is N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The canonical SMILES for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is CN(CC(=O)Nc1nnc(SCC(N)=O)s1)S(C)(=O)=O.
What is the InChIKey of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The InChIKey is RURILLYCLOKKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4S3/c1-13(20(2,16)17)3-6(15)10-7-11-12-8(19-7)18-4-5(9)14/h3-4H2,1-2H3,(H2,9,14)(H,10,11,15).
What are the key properties of N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide has a molecular weight of 339.42 g/mol, XLogP of -1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is sourced from PubChem (CID 121029593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).