5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C20H19FN4O3S — CID 46319810

About 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319810) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46319810
• Molecular Formula: C20H19FN4O3S
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.12
• IUPAC Name: 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nnc(COCC(=O)NCc3ccc(F)cc3)s2)cc1
• InChI: InChI=1S/C20H19FN4O3S/c1-13-2-8-16(9-3-13)23-19(27)20-25-24-18(29-20)12-28-11-17(26)22-10-14-4-6-15(21)7-5-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: YEEGDBQKGMLISX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46319810) is 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(COCC(=O)NCc3ccc(F)cc3)s2)cc1.

What is the InChIKey of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is YEEGDBQKGMLISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-13-2-8-16(9-3-13)23-19(27)20-25-24-18(29-20)12-28-11-17(26)22-10-14-4-6-15(21)7-5-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27).

What are the key properties of 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).