4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one

C23H25N5O5S — CID 50824563

About 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one (PubChem CID 50824563) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
• PubChem CID: 50824563
• Molecular Formula: C23H25N5O5S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.16
• IUPAC Name: 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one
• SMILES: CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc32)no1
• InChI: InChI=1S/C23H25N5O5S/c1-2-22-24-21(25-33-22)15-28-19-14-18(8-9-20(19)32-16-23(28)29)34(30,31)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,14H,2,10-13,15-16H2,1H3
• InChIKey: FDDZDFUXBWNPIO-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 109.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one (CID 50824563) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one is CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)cc32)no1.

What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

The InChIKey is FDDZDFUXBWNPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-2-22-24-21(25-33-22)15-28-19-14-18(8-9-20(19)32-16-23(28)29)34(30,31)27-12-10-26(11-13-27)17-6-4-3-5-7-17/h3-9,14H,2,10-13,15-16H2,1H3.

What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one?

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one has a molecular weight of 483.55 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-phenylpiperazin-1-yl)sulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 50824563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).