tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H30F2N4O6S — CID 118566167

About tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 118566167) has the molecular formula C21H30F2N4O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 118566167
• Molecular Formula: C21H30F2N4O6S
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.19
• IUPAC Name: tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CN1C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)cc(F)c2F)CS1(=O)=O
• InChI: InChI=1S/C21H30F2N4O6S/c1-19(2,3)32-17(28)27(18(29)33-20(4,5)6)16-25-21(7,11-34(30,31)26(16)8)13-9-12(24)10-14(22)15(13)23/h9-10H,11,24H2,1-8H3/t21-/m0/s1
• InChIKey: MXYBWYHTKVEXBL-NRFANRHFSA-N
• XLogP: 3.57
• TPSA: 131.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 118566167) is tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CN1C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N[C@](C)(c2cc(N)cc(F)c2F)CS1(=O)=O.

What is the InChIKey of tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is MXYBWYHTKVEXBL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30F2N4O6S/c1-19(2,3)32-17(28)27(18(29)33-20(4,5)6)16-25-21(7,11-34(30,31)26(16)8)13-9-12(24)10-14(22)15(13)23/h9-10H,11,24H2,1-8H3/t21-/m0/s1.

What are the key properties of tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 504.56 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(5-amino-2,3-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 118566167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).