2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C52H47F6N7O7S2 — CID 158395736

About 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 158395736) has the molecular formula C52H47F6N7O7S2 and a molecular weight of 1060.11 g/mol. Its IUPAC name is 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 158395736
• Molecular Formula: C52H47F6N7O7S2
• Molecular Weight: 1060.11 g/mol
• Exact Mass: 1059.29
• IUPAC Name: 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: CCC1(c2nc(-c3ccccc3)cs2)CCOCC1.CN(CC1(c2nc(-c3ccccc3)cs2)CCOCC1)C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C26H23F3N4O3S.C16H19NOS.C10H5F3N2O3/c1-33(22(34)19-9-5-8-18(14-19)21-31-23(36-32-21)26(27,28)29)16-25(10-12-35-13-11-25)24-30-20(15-37-24)17-6-3-2-4-7-17;1-2-16(8-10-18-11-9-16)15-17-14(12-19-15)13-6-4-3-5-7-13;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h2-9,14-15H,10-13,16H2,1H3;3-7,12H,2,8-11H2,1H3;1-4H,(H,16,17)
• InChIKey: GXNFDDREPADFFS-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 179.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.11
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 158395736) is 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is CCC1(c2nc(-c3ccccc3)cs2)CCOCC1.CN(CC1(c2nc(-c3ccccc3)cs2)CCOCC1)C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is GXNFDDREPADFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3S.C16H19NOS.C10H5F3N2O3/c1-33(22(34)19-9-5-8-18(14-19)21-31-23(36-32-21)26(27,28)29)16-25(10-12-35-13-11-25)24-30-20(15-37-24)17-6-3-2-4-7-17;1-2-16(8-10-18-11-9-16)15-17-14(12-19-15)13-6-4-3-5-7-13;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h2-9,14-15H,10-13,16H2,1H3;3-7,12H,2,8-11H2,1H3;1-4H,(H,16,17).

What are the key properties of 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 1060.11 g/mol, XLogP of 12.42, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethyloxan-4-yl)-4-phenyl-1,3-thiazole;N-methyl-N-[[4-(4-phenyl-1,3-thiazol-2-yl)oxan-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 158395736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).