N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C26H25F3N5O2S+ — CID 78225992

About N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 78225992) has the molecular formula C26H25F3N5O2S+ and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 78225992
• Molecular Formula: C26H25F3N5O2S+
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: C[NH+]1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1
• InChI: InChI=1S/C26H24F3N5O2S/c1-34-12-10-25(11-13-34,24-31-20(15-37-24)17-6-3-2-4-7-17)16-30-22(35)19-9-5-8-18(14-19)21-32-23(36-33-21)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H,30,35)/p+1
• InChIKey: BQFISAUAZNJOEG-UHFFFAOYSA-O
• XLogP: 3.86
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 78225992) is N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C[NH+]1CCC(CNC(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)(c2nc(-c3ccccc3)cs2)CC1.

What is the InChIKey of N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is BQFISAUAZNJOEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24F3N5O2S/c1-34-12-10-25(11-13-34,24-31-20(15-37-24)17-6-3-2-4-7-17)16-30-22(35)19-9-5-8-18(14-19)21-32-23(36-33-21)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H,30,35)/p+1.

What are the key properties of N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 528.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-1-ium-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 78225992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).