4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C15H20N4O3S3 — CID 100757486

IUPAC4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCSc1nnc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)s1
InChIInChI=1S/C15H20N4O3S3/c1-11-7-4-5-8-12(11)19(25(3,21)22)10-6-9-13(20)16-14-17-18-15(23-2)24-14/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,17,20)
InChIKeyWMVDXOVHWVSEOF-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.75
Rot. Bonds8

About 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 100757486) has the molecular formula C15H20N4O3S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID100757486
Molecular FormulaC15H20N4O3S3
Molecular Weight400.55 g/mol
Exact Mass400.07
IUPAC Name4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCSc1nnc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)s1
InChIInChI=1S/C15H20N4O3S3/c1-11-7-4-5-8-12(11)19(25(3,21)22)10-6-9-13(20)16-14-17-18-15(23-2)24-14/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,17,20)
InChIKeyWMVDXOVHWVSEOF-UHFFFAOYSA-N
XLogP2.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.75
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

4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100741089
4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100570876
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100578028
methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100552200
4-(2-methylphenoxy)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218704
4-(2-methyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288213
N-(2-methoxyphenyl)-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 53288629
4-(2-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288521
4-(4-fluoro-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100532455
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
methyl 3-[4-(2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 53288631

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 100757486) is 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CSc1nnc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)s1.
What is the InChIKey of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is WMVDXOVHWVSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S3/c1-11-7-4-5-8-12(11)19(25(3,21)22)10-6-9-13(20)16-14-17-18-15(23-2)24-14/h4-5,7-8H,6,9-10H2,1-3H3,(H,16,17,20).
What are the key properties of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 400.55 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 100757486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).