2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H26FN5O2S — CID 4543402

About 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 4543402) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 4543402
• Molecular Formula: C23H26FN5O2S
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CC(C)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1
• InChI: InChI=1S/C23H26FN5O2S/c1-15(2)16-8-10-17(11-9-16)26-21(30)14-32-23-28-27-20(29(23)3)12-13-25-22(31)18-6-4-5-7-19(18)24/h4-11,15H,12-14H2,1-3H3,(H,25,31)(H,26,30)
• InChIKey: LZDKNEQKQHTICB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 4543402) is 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC(C)c1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2C)cc1.

What is the InChIKey of 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is LZDKNEQKQHTICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-15(2)16-8-10-17(11-9-16)26-21(30)14-32-23-28-27-20(29(23)3)12-13-25-22(31)18-6-4-5-7-19(18)24/h4-11,15H,12-14H2,1-3H3,(H,25,31)(H,26,30).

What are the key properties of 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?

2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 455.56 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 4543402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).