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

C17H21N5O5S — CID 53075563

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

3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one (PubChem CID 53075563) has the molecular formula C17H21N5O5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
• PubChem CID: 53075563
• Molecular Formula: C17H21N5O5S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.13
• IUPAC Name: 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one
• SMILES: CCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCN(C)CC4)ccc32)no1
• InChI: InChI=1S/C17H21N5O5S/c1-3-16-18-15(19-27-16)11-22-13-5-4-12(10-14(13)26-17(22)23)28(24,25)21-8-6-20(2)7-9-21/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: QQVNPAGRHYTCRL-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 114.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one (CID 53075563) is 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one.

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

The canonical SMILES for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one is CCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)N4CCN(C)CC4)ccc32)no1.

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

The InChIKey is QQVNPAGRHYTCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S/c1-3-16-18-15(19-27-16)11-22-13-5-4-12(10-14(13)26-17(22)23)28(24,25)21-8-6-20(2)7-9-21/h4-5,10H,3,6-9,11H2,1-2H3.

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

3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one has a molecular weight of 407.45 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53075563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).