3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide

C23H27N5O4S2 — CID 155210333

About 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide (PubChem CID 155210333) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide
• PubChem CID: 155210333
• Molecular Formula: C23H27N5O4S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.15
• IUPAC Name: 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC45CCC(CO)(CC4)OC5)ccc3C)cnc2N)s1
• InChI: InChI=1S/C23H27N5O4S2/c1-14-3-4-16(34(30,31)28-22-5-7-23(12-29,8-6-22)32-13-22)9-17(14)18-10-26-21(24)20(27-18)19-11-25-15(2)33-19/h3-4,9-11,28-29H,5-8,12-13H2,1-2H3,(H2,24,26)
• InChIKey: AAGJUFFBIXYCPU-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 140.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide?

The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide (CID 155210333) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC45CCC(CO)(CC4)OC5)ccc3C)cnc2N)s1.

What is the InChIKey of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide?

The InChIKey is AAGJUFFBIXYCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-14-3-4-16(34(30,31)28-22-5-7-23(12-29,8-6-22)32-13-22)9-17(14)18-10-26-21(24)20(27-18)19-11-25-15(2)33-19/h3-4,9-11,28-29H,5-8,12-13H2,1-2H3,(H2,24,26).

What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide?

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide has a molecular weight of 501.63 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-[1-(hydroxymethyl)-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 155210333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).