3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide

C38H42N10O6S4 — CID 162074354

About 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide (PubChem CID 162074354) has the molecular formula C38H42N10O6S4 and a molecular weight of 863.09 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide
• PubChem CID: 162074354
• Molecular Formula: C38H42N10O6S4
• Molecular Weight: 863.09 g/mol
• Exact Mass: 862.22
• IUPAC Name: 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide
• SMILES: Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCOC4)ccc3C)cnc2N)s1.Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCOC4)ccc3C)cnc2N)s1
• InChI: InChI=1S/2C19H21N5O3S2/c2*1-11-3-4-14(29(25,26)24-13-5-6-27-10-13)7-15(11)16-8-22-19(20)18(23-16)17-9-21-12(2)28-17/h2*3-4,7-9,13,24H,5-6,10H2,1-2H3,(H2,20,22)
• InChIKey: ZBMWGFQDIXUUBM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 240.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.09
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide?

The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide (CID 162074354) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide.

What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide?

The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide is Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCOC4)ccc3C)cnc2N)s1.Cc1ncc(-c2nc(-c3cc(S(=O)(=O)NC4CCOC4)ccc3C)cnc2N)s1.

What is the InChIKey of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide?

The InChIKey is ZBMWGFQDIXUUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H21N5O3S2/c2*1-11-3-4-14(29(25,26)24-13-5-6-27-10-13)7-15(11)16-8-22-19(20)18(23-16)17-9-21-12(2)28-17/h2*3-4,7-9,13,24H,5-6,10H2,1-2H3,(H2,20,22).

What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide?

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide has a molecular weight of 863.09 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 16 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]-4-methyl-N-(oxolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 162074354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).