N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride

C25H28Cl2N6O3S — CID 167438362

About N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride

N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride (PubChem CID 167438362) has the molecular formula C25H28Cl2N6O3S and a molecular weight of 563.51 g/mol. Its IUPAC name is N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride.

Molecular Properties

• Compound Name: N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride
• PubChem CID: 167438362
• Molecular Formula: C25H28Cl2N6O3S
• Molecular Weight: 563.51 g/mol
• Exact Mass: 562.13
• IUPAC Name: N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride
• SMILES: C/C(N)=N\Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.Cl.Cl
• InChI: InChI=1S/C25H26N6O3S.2ClH/c1-15(2)35(32,33)20-10-8-19(9-11-20)22-14-29-25(27)24(30-22)23-12-21(31-34-23)18-6-4-17(5-7-18)13-28-16(3)26;;/h4-12,14-15H,13H2,1-3H3,(H2,26,28)(H2,27,29);2*1H
• InChIKey: JDMQFYWBQAVDOW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.51
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride?

The IUPAC name of N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride (CID 167438362) is N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride.

What is the SMILES notation for N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride?

The canonical SMILES for N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride is C/C(N)=N\Cc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1.Cl.Cl.

What is the InChIKey of N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride?

The InChIKey is JDMQFYWBQAVDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S.2ClH/c1-15(2)35(32,33)20-10-8-19(9-11-20)22-14-29-25(27)24(30-22)23-12-21(31-34-23)18-6-4-17(5-7-18)13-28-16(3)26;;/h4-12,14-15H,13H2,1-3H3,(H2,26,28)(H2,27,29);2*1H.

What are the key properties of N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride?

N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride has a molecular weight of 563.51 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[5-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-1,2-oxazol-3-yl]phenyl]methyl]ethanimidamide;dihydrochloride is sourced from PubChem (CID 167438362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).