methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate

C24H26N4O4 — CID 55830701

About methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate

methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate (PubChem CID 55830701) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate
• PubChem CID: 55830701
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate
• SMILES: COC(=O)c1cccc(C(=O)N2CCN(C(C)c3nc(-c4ccc(C)cc4)no3)CC2)c1
• InChI: InChI=1S/C24H26N4O4/c1-16-7-9-18(10-8-16)21-25-22(32-26-21)17(2)27-11-13-28(14-12-27)23(29)19-5-4-6-20(15-19)24(30)31-3/h4-10,15,17H,11-14H2,1-3H3
• InChIKey: ZKJJMUDSWSIXIN-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 88.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate?

The IUPAC name of methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate (CID 55830701) is methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate.

What is the SMILES notation for methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate?

The canonical SMILES for methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCN(C(C)c3nc(-c4ccc(C)cc4)no3)CC2)c1.

What is the InChIKey of methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate?

The InChIKey is ZKJJMUDSWSIXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-16-7-9-18(10-8-16)21-25-22(32-26-21)17(2)27-11-13-28(14-12-27)23(29)19-5-4-6-20(15-19)24(30)31-3/h4-10,15,17H,11-14H2,1-3H3.

What are the key properties of methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate?

methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate has a molecular weight of 434.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 55830701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).