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

C29H33N3O4S2 — CID 98333601

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

[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (PubChem CID 98333601) has the molecular formula C29H33N3O4S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is [(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
• PubChem CID: 98333601
• Molecular Formula: C29H33N3O4S2
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.19
• IUPAC Name: [(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
• SMILES: CC[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)c2ccccc2S1
• InChI: InChI=1S/C29H33N3O4S2/c1-4-24-19-32(25-7-5-6-8-27(25)37-24)29(33)23-15-17-31(18-16-23)38(34,35)28-21(3)30-36-26(28)14-13-22-11-9-20(2)10-12-22/h5-14,23-24H,4,15-19H2,1-3H3/b14-13+/t24-/m1/s1
• InChIKey: TXBHNHKIUWRVPE-XIQMRYHBSA-N
• XLogP: 5.78
• TPSA: 83.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone (CID 98333601) is [(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone.

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

The canonical SMILES for [(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is CC[C@@H]1CN(C(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccc(C)cc3)CC2)c2ccccc2S1.

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

The InChIKey is TXBHNHKIUWRVPE-XIQMRYHBSA-N. The full InChI is InChI=1S/C29H33N3O4S2/c1-4-24-19-32(25-7-5-6-8-27(25)37-24)29(33)23-15-17-31(18-16-23)38(34,35)28-21(3)30-36-26(28)14-13-22-11-9-20(2)10-12-22/h5-14,23-24H,4,15-19H2,1-3H3/b14-13+/t24-/m1/s1.

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

[(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone has a molecular weight of 551.73 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-ethyl-2,3-dihydro-1,4-benzothiazin-4-yl]-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone is sourced from PubChem (CID 98333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).