N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide

C25H38N6O4S — CID 155781090

About N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide

N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide (PubChem CID 155781090) has the molecular formula C25H38N6O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide
• PubChem CID: 155781090
• Molecular Formula: C25H38N6O4S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.27
• IUPAC Name: N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide
• SMILES: CC1CCN(c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1
• InChI: InChI=1S/C25H38N6O4S/c1-17-10-12-31(13-11-17)22-21(26-15-20(28-22)29-25(5,6)16-32)23(33)27-18-8-7-9-19(14-18)36(34,35)30-24(2,3)4/h7-9,14-15,17,30,32H,10-13,16H2,1-6H3,(H,27,33)(H,28,29)
• InChIKey: GDQRISDFXJONNU-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 136.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide?

The IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide (CID 155781090) is N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide?

The canonical SMILES for N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide is CC1CCN(c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)CC1.

What is the InChIKey of N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide?

The InChIKey is GDQRISDFXJONNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O4S/c1-17-10-12-31(13-11-17)22-21(26-15-20(28-22)29-25(5,6)16-32)23(33)27-18-8-7-9-19(14-18)36(34,35)30-24(2,3)4/h7-9,14-15,17,30,32H,10-13,16H2,1-6H3,(H,27,33)(H,28,29).

What are the key properties of N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide?

N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 3.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(tert-butylsulfamoyl)phenyl]-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-(4-methylpiperidin-1-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 155781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).