2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C42H30Cl2F6N8O5S2 — CID 159916562

About 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 159916562) has the molecular formula C42H30Cl2F6N8O5S2 and a molecular weight of 975.78 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-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-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 159916562
• Molecular Formula: C42H30Cl2F6N8O5S2
• Molecular Weight: 975.78 g/mol
• Exact Mass: 974.11
• IUPAC Name: 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: NCCc1csc(-c2ccc(Cl)cc2)n1.O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C21H14ClF3N4O2S.C11H11ClN2S.C10H5F3N2O3/c22-15-6-4-12(5-7-15)19-27-16(11-32-19)8-9-26-18(30)14-3-1-2-13(10-14)17-28-20(31-29-17)21(23,24)25;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1-7,10-11H,8-9H2,(H,26,30);1-4,7H,5-6,13H2;1-4H,(H,16,17)
• InChIKey: NXVWRPWBCCMOOG-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 196.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.78
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-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-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 159916562) is 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-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-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-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-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is NCCc1csc(-c2ccc(Cl)cc2)n1.O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)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-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is NXVWRPWBCCMOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S.C11H11ClN2S.C10H5F3N2O3/c22-15-6-4-12(5-7-15)19-27-16(11-32-19)8-9-26-18(30)14-3-1-2-13(10-14)17-28-20(31-29-17)21(23,24)25;12-9-3-1-8(2-4-9)11-14-10(5-6-13)7-15-11;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1-7,10-11H,8-9H2,(H,26,30);1-4,7H,5-6,13H2;1-4H,(H,16,17).

What are the key properties of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-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 975.78 g/mol, XLogP of 10.92, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethanamine;N-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]ethyl]-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 159916562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).