4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

C48H44F2N8O5S2 — CID 157275094

About 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid

4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (PubChem CID 157275094) has the molecular formula C48H44F2N8O5S2 and a molecular weight of 915.06 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• PubChem CID: 157275094
• Molecular Formula: C48H44F2N8O5S2
• Molecular Weight: 915.06 g/mol
• Exact Mass: 914.28
• IUPAC Name: 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
• SMILES: Cc1nc(-c2cccc(C(=O)N3CCCC(c4nc(-c5ccc(F)cc5)cs4)C3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.Fc1ccc(-c2csc(C3CCCNC3)n2)cc1
• InChI: InChI=1S/C24H21FN4O2S.C14H15FN2S.C10H8N2O3/c1-15-26-22(28-31-15)17-4-2-5-18(12-17)24(30)29-11-3-6-19(13-29)23-27-21(14-32-23)16-7-9-20(25)10-8-16;15-12-5-3-10(4-6-12)13-9-18-14(17-13)11-2-1-7-16-8-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3;3-6,9,11,16H,1-2,7-8H2;2-5H,1H3,(H,13,14)
• InChIKey: AYZSPQMEFVULOC-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 173.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.06
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The IUPAC name of 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid (CID 157275094) is 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid.

What is the SMILES notation for 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The canonical SMILES for 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is Cc1nc(-c2cccc(C(=O)N3CCCC(c4nc(-c5ccc(F)cc5)cs4)C3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.Fc1ccc(-c2csc(C3CCCNC3)n2)cc1.

What is the InChIKey of 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

The InChIKey is AYZSPQMEFVULOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S.C14H15FN2S.C10H8N2O3/c1-15-26-22(28-31-15)17-4-2-5-18(12-17)24(30)29-11-3-6-19(13-29)23-27-21(14-32-23)16-7-9-20(25)10-8-16;15-12-5-3-10(4-6-12)13-9-18-14(17-13)11-2-1-7-16-8-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3;3-6,9,11,16H,1-2,7-8H2;2-5H,1H3,(H,13,14).

What are the key properties of 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid?

4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid has a molecular weight of 915.06 g/mol, XLogP of 10.49, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-2-piperidin-3-yl-1,3-thiazole;[3-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone;3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid is sourced from PubChem (CID 157275094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).