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

C17H22N4O3S3 — CID 100654975

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

4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 100654975) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 100654975
• Molecular Formula: C17H22N4O3S3
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.09
• IUPAC Name: 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: C=CCSc1nnc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)s1
• InChI: InChI=1S/C17H22N4O3S3/c1-4-12-25-17-20-19-16(26-17)18-15(22)10-7-11-21(27(3,23)24)14-9-6-5-8-13(14)2/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,18,19,22)
• InChIKey: AEVBKKPEXWELQR-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 100654975) is 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is C=CCSc1nnc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)s1.

What is the InChIKey of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is AEVBKKPEXWELQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-4-12-25-17-20-19-16(26-17)18-15(22)10-7-11-21(27(3,23)24)14-9-6-5-8-13(14)2/h4-6,8-9H,1,7,10-12H2,2-3H3,(H,18,19,22).

What are the key properties of 4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?

4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 426.59 g/mol, XLogP of 3.31, 10 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-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 100654975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).