(6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C22H23Br2N5O2S — CID 98543476

About (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 98543476) has the molecular formula C22H23Br2N5O2S and a molecular weight of 581.33 g/mol. Its IUPAC name is (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

• Compound Name: (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• PubChem CID: 98543476
• Molecular Formula: C22H23Br2N5O2S
• Molecular Weight: 581.33 g/mol
• Exact Mass: 578.99
• IUPAC Name: (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
• SMILES: CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C22H23Br2N5O2S/c1-5-13-9-15(23)8-11(2)18(13)25-21(30)20-19(14-6-7-17(31-4)16(24)10-14)28-29-12(3)26-27-22(29)32-20/h6-10,19-20,28H,5H2,1-4H3,(H,25,30)/t19-,20-/m1/s1
• InChIKey: SQRQUYHKLJZGRM-WOJBJXKFSA-N
• XLogP: 5.39
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.33
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The IUPAC name of (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 98543476) is (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

What is the SMILES notation for (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The canonical SMILES for (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1.

What is the InChIKey of (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

The InChIKey is SQRQUYHKLJZGRM-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H23Br2N5O2S/c1-5-13-9-15(23)8-11(2)18(13)25-21(30)20-19(14-6-7-17(31-4)16(24)10-14)28-29-12(3)26-27-22(29)32-20/h6-10,19-20,28H,5H2,1-4H3,(H,25,30)/t19-,20-/m1/s1.

What are the key properties of (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?

(6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 581.33 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-N-(4-bromo-2-ethyl-6-methylphenyl)-6-(3-bromo-4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 98543476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).