3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C24H25N5O4 — CID 55636685

About 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 55636685) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• PubChem CID: 55636685
• Molecular Formula: C24H25N5O4
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.19
• IUPAC Name: 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
• SMILES: Cc1ccc(-c2noc(C(C)N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)n2)cc1
• InChI: InChI=1S/C24H25N5O4/c1-16-7-9-18(10-8-16)22-25-23(33-26-22)17(2)27-11-13-28(14-12-27)21(30)15-29-19-5-3-4-6-20(19)32-24(29)31/h3-10,17H,11-15H2,1-2H3
• InChIKey: TZVOLGFQQKPQNZ-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 97.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 55636685) is 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cc1ccc(-c2noc(C(C)N3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)n2)cc1.

What is the InChIKey of 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

The InChIKey is TZVOLGFQQKPQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-16-7-9-18(10-8-16)22-25-23(33-26-22)17(2)27-11-13-28(14-12-27)21(30)15-29-19-5-3-4-6-20(19)32-24(29)31/h3-10,17H,11-15H2,1-2H3.

What are the key properties of 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?

3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 447.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 55636685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).