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

C22H23FN4O2S — CID 42737062

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

N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (PubChem CID 42737062) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
• PubChem CID: 42737062
• Molecular Formula: C22H23FN4O2S
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.15
• IUPAC Name: N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
• SMILES: CCC(C)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C22H23FN4O2S/c1-3-15(2)27(21(29)17-9-11-18(23)12-10-17)14-13-19(28)24-22-26-25-20(30-22)16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,24,26,28)
• InChIKey: RTQQULNQDKEONZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide (CID 42737062) is N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide.

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

The canonical SMILES for N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is CCC(C)N(CCC(=O)Nc1nnc(-c2ccccc2)s1)C(=O)c1ccc(F)cc1.

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

The InChIKey is RTQQULNQDKEONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-3-15(2)27(21(29)17-9-11-18(23)12-10-17)14-13-19(28)24-22-26-25-20(30-22)16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3,(H,24,26,28).

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

N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide has a molecular weight of 426.52 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-fluoro-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 42737062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).