8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C23H24N4O5S2 — CID 68531785

About 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68531785) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• PubChem CID: 68531785
• Molecular Formula: C23H24N4O5S2
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.12
• IUPAC Name: 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
• SMILES: COc1cccc2c1N(C1CCN(S(=O)(=O)c3nsnc3-c3cccc(C)c3)CC1)C(=O)OC2
• InChI: InChI=1S/C23H24N4O5S2/c1-15-5-3-6-16(13-15)20-22(25-33-24-20)34(29,30)26-11-9-18(10-12-26)27-21-17(14-32-23(27)28)7-4-8-19(21)31-2/h3-8,13,18H,9-12,14H2,1-2H3
• InChIKey: PQOSULDMDVHMPV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 101.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The IUPAC name of 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68531785) is 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

What is the SMILES notation for 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The canonical SMILES for 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cccc2c1N(C1CCN(S(=O)(=O)c3nsnc3-c3cccc(C)c3)CC1)C(=O)OC2.

What is the InChIKey of 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

The InChIKey is PQOSULDMDVHMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-15-5-3-6-16(13-15)20-22(25-33-24-20)34(29,30)26-11-9-18(10-12-26)27-21-17(14-32-23(27)28)7-4-8-19(21)31-2/h3-8,13,18H,9-12,14H2,1-2H3.

What are the key properties of 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?

8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 500.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methoxy-1-[1-[[4-(3-methylphenyl)-1,2,5-thiadiazol-3-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).