3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

C20H21FN4O4S — CID 39457425

About 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one

3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (PubChem CID 39457425) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
• PubChem CID: 39457425
• Molecular Formula: C20H21FN4O4S
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.13
• IUPAC Name: 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
• SMILES: COc1ccc(CN2CCN(C(=O)Cn3nc(-c4cccs4)oc3=O)CC2)cc1F
• InChI: InChI=1S/C20H21FN4O4S/c1-28-16-5-4-14(11-15(16)21)12-23-6-8-24(9-7-23)18(26)13-25-20(27)29-19(22-25)17-3-2-10-30-17/h2-5,10-11H,6-9,12-13H2,1H3
• InChIKey: JNIBLDFAHMWCSG-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 80.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?

The IUPAC name of 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one (CID 39457425) is 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?

The canonical SMILES for 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is COc1ccc(CN2CCN(C(=O)Cn3nc(-c4cccs4)oc3=O)CC2)cc1F.

What is the InChIKey of 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?

The InChIKey is JNIBLDFAHMWCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-28-16-5-4-14(11-15(16)21)12-23-6-8-24(9-7-23)18(26)13-25-20(27)29-19(22-25)17-3-2-10-30-17/h2-5,10-11H,6-9,12-13H2,1H3.

What are the key properties of 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one?

3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one has a molecular weight of 432.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 39457425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).