3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine

C26H27N5O4S — CID 59471696

About 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine

3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (PubChem CID 59471696) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• PubChem CID: 59471696
• Molecular Formula: C26H27N5O4S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
• SMILES: CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)cc1
• InChI: InChI=1S/C26H27N5O4S/c1-28-15-17-2-4-18(5-3-17)22-14-24(35-31-22)25-26(27)29-16-23(30-25)19-6-8-20(9-7-19)36(32,33)21-10-12-34-13-11-21/h2-9,14,16,21,28H,10-13,15H2,1H3,(H2,27,29)
• InChIKey: SZVMISQGNBUUCZ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 133.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

The IUPAC name of 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine (CID 59471696) is 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine.

What is the SMILES notation for 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

The canonical SMILES for 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)cc1.

What is the InChIKey of 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

The InChIKey is SZVMISQGNBUUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-28-15-17-2-4-18(5-3-17)22-14-24(35-31-22)25-26(27)29-16-23(30-25)19-6-8-20(9-7-19)36(32,33)21-10-12-34-13-11-21/h2-9,14,16,21,28H,10-13,15H2,1H3,(H2,27,29).

What are the key properties of 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine?

3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine has a molecular weight of 505.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59471696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).