2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide

C20H18F2N4O2S — CID 55943131

About 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide (PubChem CID 55943131) has the molecular formula C20H18F2N4O2S and a molecular weight of 416.45 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
• PubChem CID: 55943131
• Molecular Formula: C20H18F2N4O2S
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.11
• IUPAC Name: 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1nnc(-c2ccccc2)s1
• InChI: InChI=1S/C20H18F2N4O2S/c1-11(2)16(23-17(27)15-13(21)9-6-10-14(15)22)18(28)24-20-26-25-19(29-20)12-7-4-3-5-8-12/h3-11,16H,1-2H3,(H,23,27)(H,24,26,28)/t16-/m0/s1
• InChIKey: HFPAKNYGPSNURP-INIZCTEOSA-N
• XLogP: 3.88
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?

The IUPAC name of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide (CID 55943131) is 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1nnc(-c2ccccc2)s1.

What is the InChIKey of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?

The InChIKey is HFPAKNYGPSNURP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18F2N4O2S/c1-11(2)16(23-17(27)15-13(21)9-6-10-14(15)22)18(28)24-20-26-25-19(29-20)12-7-4-3-5-8-12/h3-11,16H,1-2H3,(H,23,27)(H,24,26,28)/t16-/m0/s1.

What are the key properties of 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide?

2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide has a molecular weight of 416.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]benzamide is sourced from PubChem (CID 55943131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).