3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide

C20H22N6O2S2 — CID 155210292

IUPAC3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CNC(C2)C3)cc1-c1cnc(N)c(-c2cnc(C)s2)n1
InChIInChI=1S/C20H22N6O2S2/c1-11-3-4-14(30(27,28)26-20-6-13(7-20)24-10-20)5-15(11)16-8-23-19(21)18(25-16)17-9-22-12(2)29-17/h3-5,8-9,13,24,26H,6-7,10H2,1-2H3,(H2,21,23)/i1D3
InChIKeyIYQIVIZKSIPXKD-FIBGUPNXSA-N
MW445.59 g/mol
LogP2.25
Rot. Bonds6

About 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide

3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide (PubChem CID 155210292) has the molecular formula C20H22N6O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide
PubChem CID155210292
Molecular FormulaC20H22N6O2S2
Molecular Weight445.59 g/mol
Exact Mass445.14
IUPAC Name3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide
SMILES[2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CNC(C2)C3)cc1-c1cnc(N)c(-c2cnc(C)s2)n1
InChIInChI=1S/C20H22N6O2S2/c1-11-3-4-14(30(27,28)26-20-6-13(7-20)24-10-20)5-15(11)16-8-23-19(21)18(25-16)17-9-22-12(2)29-17/h3-5,8-9,13,24,26H,6-7,10H2,1-2H3,(H2,21,23)/i1D3
InChIKeyIYQIVIZKSIPXKD-FIBGUPNXSA-N
XLogP2.25
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide?
The IUPAC name of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide (CID 155210292) is 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide.
What is the SMILES notation for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide?
The canonical SMILES for 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide is [2H]C([2H])([2H])c1ccc(S(=O)(=O)NC23CNC(C2)C3)cc1-c1cnc(N)c(-c2cnc(C)s2)n1.
What is the InChIKey of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide?
The InChIKey is IYQIVIZKSIPXKD-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-11-3-4-14(30(27,28)26-20-6-13(7-20)24-10-20)5-15(11)16-8-23-19(21)18(25-16)17-9-22-12(2)29-17/h3-5,8-9,13,24,26H,6-7,10H2,1-2H3,(H2,21,23)/i1D3.
What are the key properties of 3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide?
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2-azabicyclo[2.1.1]hexan-4-yl)-4-(trideuteriomethyl)benzenesulfonamide is sourced from PubChem (CID 155210292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).