3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one

C20H20ClN3O3S — CID 110217569

About 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one

3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 110217569) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 110217569
• Molecular Formula: C20H20ClN3O3S
• Molecular Weight: 417.92 g/mol
• Exact Mass: 417.09
• IUPAC Name: 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1ccc(-c2nnc(C3CCCN3C(=O)CCOc3ccc(Cl)cc3)o2)s1
• InChI: InChI=1S/C20H20ClN3O3S/c1-13-4-9-17(28-13)20-23-22-19(27-20)16-3-2-11-24(16)18(25)10-12-26-15-7-5-14(21)6-8-15/h4-9,16H,2-3,10-12H2,1H3
• InChIKey: XDHJHCXQBJUXON-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 110217569) is 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one is Cc1ccc(-c2nnc(C3CCCN3C(=O)CCOc3ccc(Cl)cc3)o2)s1.

What is the InChIKey of 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is XDHJHCXQBJUXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-13-4-9-17(28-13)20-23-22-19(27-20)16-3-2-11-24(16)18(25)10-12-26-15-7-5-14(21)6-8-15/h4-9,16H,2-3,10-12H2,1H3.

What are the key properties of 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one?

3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 417.92 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenoxy)-1-[2-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 110217569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).