5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C21H20F2N4O3S2 — CID 50818890

About 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 50818890) has the molecular formula C21H20F2N4O3S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 50818890
• Molecular Formula: C21H20F2N4O3S2
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.09
• IUPAC Name: 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(F)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3F)s2)CC1
• InChI: InChI=1S/C21H20F2N4O3S2/c1-13-6-7-15(22)12-18(13)32(29,30)27-10-8-14(9-11-27)20-25-26-21(31-20)19(28)24-17-5-3-2-4-16(17)23/h2-7,12,14H,8-11H2,1H3,(H,24,28)
• InChIKey: KSCODZPKSKGPAT-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 50818890) is 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(F)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)Nc3ccccc3F)s2)CC1.

What is the InChIKey of 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is KSCODZPKSKGPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S2/c1-13-6-7-15(22)12-18(13)32(29,30)27-10-8-14(9-11-27)20-25-26-21(31-20)19(28)24-17-5-3-2-4-16(17)23/h2-7,12,14H,8-11H2,1H3,(H,24,28).

What are the key properties of 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?

5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 50818890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).