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

C22H31F2N3O6S — CID 142379341

About tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-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-(2,3-difluoro-5-methylphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 142379341) has the molecular formula C22H31F2N3O6S and a molecular weight of 503.57 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-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-(2,3-difluoro-5-methylphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 142379341
• Molecular Formula: C22H31F2N3O6S
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.19
• IUPAC Name: tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1cc(F)c(F)c([C@]2(C)CS(=O)(=O)N(C)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N2)c1
• InChI: InChI=1S/C22H31F2N3O6S/c1-13-10-14(16(24)15(23)11-13)22(8)12-34(30,31)26(9)17(25-22)27(18(28)32-20(2,3)4)19(29)33-21(5,6)7/h10-11H,12H2,1-9H3/t22-/m0/s1
• InChIKey: XHBGPACKKQXZQD-QFIPXVFZSA-N
• XLogP: 4.29
• TPSA: 105.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-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-(2,3-difluoro-5-methylphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 142379341) is tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-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-(2,3-difluoro-5-methylphenyl)-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-(2,3-difluoro-5-methylphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(F)c(F)c([C@]2(C)CS(=O)(=O)N(C)C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=N2)c1.

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

The InChIKey is XHBGPACKKQXZQD-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31F2N3O6S/c1-13-10-14(16(24)15(23)11-13)22(8)12-34(30,31)26(9)17(25-22)27(18(28)32-20(2,3)4)19(29)33-21(5,6)7/h10-11H,12H2,1-9H3/t22-/m0/s1.

What are the key properties of tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-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-(2,3-difluoro-5-methylphenyl)-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 503.57 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-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 142379341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).