2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C46H39F7N8O5S2 — CID 158067889

About 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 158067889) has the molecular formula C46H39F7N8O5S2 and a molecular weight of 980.99 g/mol. Its IUPAC name is 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 158067889
• Molecular Formula: C46H39F7N8O5S2
• Molecular Weight: 980.99 g/mol
• Exact Mass: 980.24
• IUPAC Name: 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: CC(C)(CN)c1nc(-c2cc(F)cc(F)c2)cs1.CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2cc(F)cc(F)c2)cs1.Cc1nc(-c2cccc(C(=O)O)c2)no1
• InChI: InChI=1S/C23H17F5N4O2S.C13H14F2N2S.C10H8N2O3/c1-22(2,21-30-17(10-35-21)14-7-15(24)9-16(25)8-14)11-29-19(33)13-5-3-4-12(6-13)18-31-20(34-32-18)23(26,27)28;1-13(2,7-16)12-17-11(6-18-12)8-3-9(14)5-10(15)4-8;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h3-10H,11H2,1-2H3,(H,29,33);3-6H,7,16H2,1-2H3;2-5H,1H3,(H,13,14)
• InChIKey: FLLONEAAUSOSSS-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 196.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.99
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The IUPAC name of 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 158067889) is 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

What is the SMILES notation for 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The canonical SMILES for 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is CC(C)(CN)c1nc(-c2cc(F)cc(F)c2)cs1.CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1nc(-c2cc(F)cc(F)c2)cs1.Cc1nc(-c2cccc(C(=O)O)c2)no1.

What is the InChIKey of 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The InChIKey is FLLONEAAUSOSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N4O2S.C13H14F2N2S.C10H8N2O3/c1-22(2,21-30-17(10-35-21)14-7-15(24)9-16(25)8-14)11-29-19(33)13-5-3-4-12(6-13)18-31-20(34-32-18)23(26,27)28;1-13(2,7-16)12-17-11(6-18-12)8-3-9(14)5-10(15)4-8;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h3-10H,11H2,1-2H3,(H,29,33);3-6H,7,16H2,1-2H3;2-5H,1H3,(H,13,14).

What are the key properties of 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 980.99 g/mol, XLogP of 10.93, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropan-1-amine;N-[2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]-2-methylpropyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 158067889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).