[3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate

C33H41BrN4O6S — CID 178104231

About [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate

[3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate (PubChem CID 178104231) has the molecular formula C33H41BrN4O6S and a molecular weight of 701.68 g/mol. Its IUPAC name is [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate.

Molecular Properties

• Compound Name: [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
• PubChem CID: 178104231
• Molecular Formula: C33H41BrN4O6S
• Molecular Weight: 701.68 g/mol
• Exact Mass: 700.19
• IUPAC Name: [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate
• SMILES: CCn1c(-c2cc(-c3nc(CN4CCS(=O)(=O)CC4)co3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21
• InChI: InChI=1S/C33H41BrN4O6S/c1-7-38-29-9-8-24(34)15-26(29)28(16-33(4,5)20-44-22(3)39)31(38)27-14-23(17-35-30(27)21(2)42-6)32-36-25(19-43-32)18-37-10-12-45(40,41)13-11-37/h8-9,14-15,17,19,21H,7,10-13,16,18,20H2,1-6H3/t21-/m0/s1
• InChIKey: UHXMPDBDFQPOAW-NRFANRHFSA-N
• XLogP: 6.21
• TPSA: 116.76 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.68
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

The IUPAC name of [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate (CID 178104231) is [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate.

What is the SMILES notation for [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

The canonical SMILES for [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate is CCn1c(-c2cc(-c3nc(CN4CCS(=O)(=O)CC4)co3)cnc2[C@H](C)OC)c(CC(C)(C)COC(C)=O)c2cc(Br)ccc21.

What is the InChIKey of [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

The InChIKey is UHXMPDBDFQPOAW-NRFANRHFSA-N. The full InChI is InChI=1S/C33H41BrN4O6S/c1-7-38-29-9-8-24(34)15-26(29)28(16-33(4,5)20-44-22(3)39)31(38)27-14-23(17-35-30(27)21(2)42-6)32-36-25(19-43-32)18-37-10-12-45(40,41)13-11-37/h8-9,14-15,17,19,21H,7,10-13,16,18,20H2,1-6H3/t21-/m0/s1.

What are the key properties of [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate?

[3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate has a molecular weight of 701.68 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-bromo-2-[5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1,3-oxazol-2-yl]-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 178104231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).