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

C40H28F6N8O5S2 — CID 159280604

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

(4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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 159280604) has the molecular formula C40H28F6N8O5S2 and a molecular weight of 878.84 g/mol. Its IUPAC name is (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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: (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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: 159280604
• Molecular Formula: C40H28F6N8O5S2
• Molecular Weight: 878.84 g/mol
• Exact Mass: 878.15
• IUPAC Name: (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: NCc1nc(-c2ccccc2)cs1.O=C(NCc1nc(-c2ccccc2)cs1)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C20H13F3N4O2S.C10H5F3N2O3.C10H10N2S/c21-20(22,23)19-26-17(27-29-19)13-7-4-8-14(9-13)18(28)24-10-16-25-15(11-30-16)12-5-2-1-3-6-12;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-9,11H,10H2,(H,24,28);1-4H,(H,16,17);1-5,7H,6,11H2
• InChIKey: KYWFCJZVHXJJCK-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 196.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.84
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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 (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 159280604) is (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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 (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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 (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is NCc1nc(-c2ccccc2)cs1.O=C(NCc1nc(-c2ccccc2)cs1)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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 KYWFCJZVHXJJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2S.C10H5F3N2O3.C10H10N2S/c21-20(22,23)19-26-17(27-29-19)13-7-4-8-14(9-13)18(28)24-10-16-25-15(11-30-16)12-5-2-1-3-6-12;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17;11-6-10-12-9(7-13-10)8-4-2-1-3-5-8/h1-9,11H,10H2,(H,24,28);1-4H,(H,16,17);1-5,7H,6,11H2.

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

(4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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 878.84 g/mol, XLogP of 9.53, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenyl-1,3-thiazol-2-yl)methanamine;N-[(4-phenyl-1,3-thiazol-2-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 159280604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).