[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

C27H27F2N3O5S — CID 98333731

About [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone

[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (PubChem CID 98333731) has the molecular formula C27H27F2N3O5S and a molecular weight of 543.59 g/mol. Its IUPAC name is [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

Molecular Properties

• Compound Name: [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
• PubChem CID: 98333731
• Molecular Formula: C27H27F2N3O5S
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.16
• IUPAC Name: [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone
• SMILES: Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)Oc3ccccc32)CC1
• InChI: InChI=1S/C27H27F2N3O5S/c1-17-16-32(23-5-3-4-6-24(23)36-17)27(33)20-11-13-31(14-12-20)38(34,35)26-18(2)30-37-25(26)10-8-19-7-9-21(28)15-22(19)29/h3-10,15,17,20H,11-14,16H2,1-2H3/b10-8+/t17-/m1/s1
• InChIKey: LEGDDKQLTVGSAE-SYJIQKIWSA-N
• XLogP: 4.65
• TPSA: 92.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

The IUPAC name of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone (CID 98333731) is [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone.

What is the SMILES notation for [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

The canonical SMILES for [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is Cc1noc(/C=C/c2ccc(F)cc2F)c1S(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)Oc3ccccc32)CC1.

What is the InChIKey of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

The InChIKey is LEGDDKQLTVGSAE-SYJIQKIWSA-N. The full InChI is InChI=1S/C27H27F2N3O5S/c1-17-16-32(23-5-3-4-6-24(23)36-17)27(33)20-11-13-31(14-12-20)38(34,35)26-18(2)30-37-25(26)10-8-19-7-9-21(28)15-22(19)29/h3-10,15,17,20H,11-14,16H2,1-2H3/b10-8+/t17-/m1/s1.

What are the key properties of [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone?

[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone has a molecular weight of 543.59 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methanone is sourced from PubChem (CID 98333731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).