2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide

C26H23FN4O2S — CID 93097278

About 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide

2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 93097278) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 93097278
• Molecular Formula: C26H23FN4O2S
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide
• SMILES: C[C@@H](c1ccccc1)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H23FN4O2S/c1-18(19-10-4-2-5-11-19)31(25(33)21-14-8-9-15-22(21)27)17-16-23(32)28-26-30-29-24(34-26)20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3,(H,28,30,32)/t18-/m0/s1
• InChIKey: VLAKGFGEQBQUTA-SFHVURJKSA-N
• XLogP: 5.58
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide (CID 93097278) is 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide is C[C@@H](c1ccccc1)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

The InChIKey is VLAKGFGEQBQUTA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c1-18(19-10-4-2-5-11-19)31(25(33)21-14-8-9-15-22(21)27)17-16-23(32)28-26-30-29-24(34-26)20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3,(H,28,30,32)/t18-/m0/s1.

What are the key properties of 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide?

2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 93097278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).