1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

C22H26N4O2S — CID 86946861

About 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one (PubChem CID 86946861) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• PubChem CID: 86946861
• Molecular Formula: C22H26N4O2S
• Molecular Weight: 410.54 g/mol
• Exact Mass: 410.18
• IUPAC Name: 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• SMILES: CCc1csc(C2CCCN(C(=O)CCc3nnc(-c4ccc(C)cc4)o3)C2)n1
• InChI: InChI=1S/C22H26N4O2S/c1-3-18-14-29-22(23-18)17-5-4-12-26(13-17)20(27)11-10-19-24-25-21(28-19)16-8-6-15(2)7-9-16/h6-9,14,17H,3-5,10-13H2,1-2H3
• InChIKey: XRCAYPQDHYKXJA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 72.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?

The IUPAC name of 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one (CID 86946861) is 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one.

What is the SMILES notation for 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?

The canonical SMILES for 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one is CCc1csc(C2CCCN(C(=O)CCc3nnc(-c4ccc(C)cc4)o3)C2)n1.

What is the InChIKey of 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?

The InChIKey is XRCAYPQDHYKXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-18-14-29-22(23-18)17-5-4-12-26(13-17)20(27)11-10-19-24-25-21(28-19)16-8-6-15(2)7-9-16/h6-9,14,17H,3-5,10-13H2,1-2H3.

What are the key properties of 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one?

1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one has a molecular weight of 410.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one is sourced from PubChem (CID 86946861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).