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

C13H14F2N4O3S3 — CID 121029682

IUPACN-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)Nc1nnc(SCc2cc(F)ccc2F)s1)S(C)(=O)=O
InChIInChI=1S/C13H14F2N4O3S3/c1-19(25(2,21)22)6-11(20)16-12-17-18-13(24-12)23-7-8-5-9(14)3-4-10(8)15/h3-5H,6-7H2,1-2H3,(H,16,17,20)
InChIKeyMUTLXBXCYWWMRI-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.94
Rot. Bonds7

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

N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (PubChem CID 121029682) has the molecular formula C13H14F2N4O3S3 and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.

Molecular Properties

Compound NameN-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
PubChem CID121029682
Molecular FormulaC13H14F2N4O3S3
Molecular Weight408.48 g/mol
Exact Mass408.02
IUPAC NameN-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
SMILESCN(CC(=O)Nc1nnc(SCc2cc(F)ccc2F)s1)S(C)(=O)=O
InChIInChI=1S/C13H14F2N4O3S3/c1-19(25(2,21)22)6-11(20)16-12-17-18-13(24-12)23-7-8-5-9(14)3-4-10(8)15/h3-5H,6-7H2,1-2H3,(H,16,17,20)
InChIKeyMUTLXBXCYWWMRI-UHFFFAOYSA-N
XLogP1.94
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 121029665
N-[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029593
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,5-dimethylfuran-3-carboxamide
CID 121029451
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 121029235
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121029637
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218
2-[methyl(methylsulfonyl)amino]-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 121029657
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[5-[(2,4-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 42805533
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121029628
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 100560440
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100753810

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The IUPAC name of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide (CID 121029682) is N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide.
What is the SMILES notation for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The canonical SMILES for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is CN(CC(=O)Nc1nnc(SCc2cc(F)ccc2F)s1)S(C)(=O)=O.
What is the InChIKey of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
The InChIKey is MUTLXBXCYWWMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O3S3/c1-19(25(2,21)22)6-11(20)16-12-17-18-13(24-12)23-7-8-5-9(14)3-4-10(8)15/h3-5H,6-7H2,1-2H3,(H,16,17,20).
What are the key properties of N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide?
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide has a molecular weight of 408.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-[methyl(methylsulfonyl)amino]acetamide is sourced from PubChem (CID 121029682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).