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

C28H29F2N3O4S2 — CID 46351945

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

[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 46351945) has the molecular formula C28H29F2N3O4S2 and a molecular weight of 573.69 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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
• PubChem CID: 46351945
• Molecular Formula: C28H29F2N3O4S2
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.16
• IUPAC Name: [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
• SMILES: CCC1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(F)cc3F)CC2)c2ccccc2S1
• InChI: InChI=1S/C28H29F2N3O4S2/c1-3-22-17-33(24-6-4-5-7-26(24)38-22)28(34)20-12-14-32(15-13-20)39(35,36)27-18(2)31-37-25(27)11-9-19-8-10-21(29)16-23(19)30/h4-11,16,20,22H,3,12-15,17H2,1-2H3/b11-9+
• InChIKey: AQALPYQTZHAMPW-PKNBQFBNSA-N
• XLogP: 5.75
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.75
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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 46351945) is [1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone is CCC1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(F)cc3F)CC2)c2ccccc2S1.

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

The InChIKey is AQALPYQTZHAMPW-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H29F2N3O4S2/c1-3-22-17-33(24-6-4-5-7-26(24)38-22)28(34)20-12-14-32(15-13-20)39(35,36)27-18(2)31-37-25(27)11-9-19-8-10-21(29)16-23(19)30/h4-11,16,20,22H,3,12-15,17H2,1-2H3/b11-9+.

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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone?

[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone has a molecular weight of 573.69 g/mol, XLogP of 5.75, 6 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]-(2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 46351945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).