tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C22H25BrFN5O5S — CID 121419809

About tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 121419809) has the molecular formula C22H25BrFN5O5S and a molecular weight of 570.44 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
• PubChem CID: 121419809
• Molecular Formula: C22H25BrFN5O5S
• Molecular Weight: 570.44 g/mol
• Exact Mass: 569.07
• IUPAC Name: tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
• SMILES: CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(NC(=O)c3ccccn3)c(Br)cc2F)CS1(=O)=O
• InChI: InChI=1S/C22H25BrFN5O5S/c1-21(2,3)34-20(31)27-19-28-22(4,12-35(32,33)29(19)5)13-10-17(14(23)11-15(13)24)26-18(30)16-8-6-7-9-25-16/h6-11H,12H2,1-5H3,(H,26,30)(H,27,28,31)/t22-/m0/s1
• InChIKey: YSXNOTKHGKOLRZ-QFIPXVFZSA-N
• XLogP: 3.61
• TPSA: 130.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.44
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 121419809) is tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@](C)(c2cc(NC(=O)c3ccccn3)c(Br)cc2F)CS1(=O)=O.

What is the InChIKey of tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

The InChIKey is YSXNOTKHGKOLRZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25BrFN5O5S/c1-21(2,3)34-20(31)27-19-28-22(4,12-35(32,33)29(19)5)13-10-17(14(23)11-15(13)24)26-18(30)16-8-6-7-9-25-16/h6-11H,12H2,1-5H3,(H,26,30)(H,27,28,31)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?

tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 570.44 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-[4-bromo-2-fluoro-5-(pyridine-2-carbonylamino)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 121419809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).