2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide

C15H13Cl2F3N4O2S2 — CID 55636626

About 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide

2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide (PubChem CID 55636626) has the molecular formula C15H13Cl2F3N4O2S2 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide
• PubChem CID: 55636626
• Molecular Formula: C15H13Cl2F3N4O2S2
• Molecular Weight: 473.33 g/mol
• Exact Mass: 471.98
• IUPAC Name: 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide
• SMILES: CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1
• InChI: InChI=1S/C15H13Cl2F3N4O2S2/c1-27-5-4-10(21-11(25)8-3-2-7(16)6-9(8)17)12(26)22-14-24-23-13(28-14)15(18,19)20/h2-3,6,10H,4-5H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: PEXBGDLSLPZYNL-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.33
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide (CID 55636626) is 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nnc(C(F)(F)F)s1.

What is the InChIKey of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide?

The InChIKey is PEXBGDLSLPZYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F3N4O2S2/c1-27-5-4-10(21-11(25)8-3-2-7(16)6-9(8)17)12(26)22-14-24-23-13(28-14)15(18,19)20/h2-3,6,10H,4-5H2,1H3,(H,21,25)(H,22,24,26).

What are the key properties of 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide?

2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide has a molecular weight of 473.33 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4-methylsulfanyl-1-oxo-1-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 55636626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).