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

C₄₈H₄₄F₆N₈O₅S₂ — CID 158633814

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

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine (PubChem CID 158633814) has the molecular formula C₄₈H₄₄F₆N₈O₅S₂ and a molecular weight of 991.05 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine
• PubChem CID: 158633814
• Molecular Formula: C₄₈H₄₄F₆N₈O₅S₂
• Molecular Weight: 991.05 g/mol
• Exact Mass: 990.28
• IUPAC Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine
• SMILES: CC(C)(CN)c1nc(-c2ccc(C(F)(F)F)cc2)cs1.Cc1nc(-c2cccc(C(=O)NCC(C)(C)c3nc(-c4ccc(C(F)(F)F)cc4)cs3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1
• InChI: InChI=1S/C24H21F3N4O2S.C14H15F3N2S.C10H8N2O3/c1-14-29-20(31-33-14)16-5-4-6-17(11-16)21(32)28-13-23(2,3)22-30-19(12-34-22)15-7-9-18(10-8-15)24(25,26)27;1-13(2,8-18)12-19-11(7-20-12)9-3-5-10(6-4-9)14(15,16)17;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-12H,13H2,1-3H3,(H,28,32);3-7H,8,18H2,1-2H3;2-5H,1H3,(H,13,14)
• InChIKey: HZNAEPRPQVWHMN-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 196.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.05
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine (CID 158633814) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine.

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

The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine is CC(C)(CN)c1nc(-c2ccc(C(F)(F)F)cc2)cs1.Cc1nc(-c2cccc(C(=O)NCC(C)(C)c3nc(-c4ccc(C(F)(F)F)cc4)cs3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.

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

The InChIKey is HZNAEPRPQVWHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S.C14H15F3N2S.C10H8N2O3/c1-14-29-20(31-33-14)16-5-4-6-17(11-16)21(32)28-13-23(2,3)22-30-19(12-34-22)15-7-9-18(10-8-15)24(25,26)27;1-13(2,8-18)12-19-11(7-20-12)9-3-5-10(6-4-9)14(15,16)17;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h4-12H,13H2,1-3H3,(H,28,32);3-7H,8,18H2,1-2H3;2-5H,1H3,(H,13,14).

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

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine has a molecular weight of 991.05 g/mol, XLogP of 11.70, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl]benzamide;2-methyl-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propan-1-amine is sourced from PubChem (CID 158633814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158633814 — identifiers, structure, computed properties (public domain)

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