4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide

C20H21N5O5S — CID 53106579

About 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106579) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

• Compound Name: 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
• PubChem CID: 53106579
• Molecular Formula: C20H21N5O5S
• Molecular Weight: 443.49 g/mol
• Exact Mass: 443.13
• IUPAC Name: 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
• SMILES: CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4cccc(C)n4)c(C)cc32)no1
• InChI: InChI=1S/C20H21N5O5S/c1-4-19-22-18(23-30-19)10-25-14-8-12(2)16(9-15(14)29-11-20(25)26)31(27,28)24-17-7-5-6-13(3)21-17/h5-9H,4,10-11H2,1-3H3,(H,21,24)
• InChIKey: UGWXVNFTIQHGLD-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 127.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
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-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide?

The IUPAC name of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106579) is 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide.

What is the SMILES notation for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide?

The canonical SMILES for 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide is CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4cccc(C)n4)c(C)cc32)no1.

What is the InChIKey of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide?

The InChIKey is UGWXVNFTIQHGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-4-19-22-18(23-30-19)10-25-14-8-12(2)16(9-15(14)29-11-20(25)26)31(27,28)24-17-7-5-6-13(3)21-17/h5-9H,4,10-11H2,1-3H3,(H,21,24).

What are the key properties of 4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide?

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 443.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 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-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).