3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine

C28H30N6O4S — CID 78110784

IUPAC3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCCNC3)cc2)nc1-c1cc(-c2ccc(C3COCCN3)cc2)no1
InChIInChI=1S/C28H30N6O4S/c29-28-27(26-14-23(34-38-26)18-3-5-20(6-4-18)25-17-37-13-12-31-25)33-24(16-32-28)19-7-9-21(10-8-19)39(35,36)22-2-1-11-30-15-22/h3-10,14,16,22,25,30-31H,1-2,11-13,15,17H2,(H2,29,32)
InChIKeyXYKYIQDJSQJDPO-UHFFFAOYSA-N
MW546.65 g/mol
LogP3.23
Rot. Bonds6

About 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine

3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 78110784) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID78110784
Molecular FormulaC28H30N6O4S
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine
SMILESNc1ncc(-c2ccc(S(=O)(=O)C3CCCNC3)cc2)nc1-c1cc(-c2ccc(C3COCCN3)cc2)no1
InChIInChI=1S/C28H30N6O4S/c29-28-27(26-14-23(34-38-26)18-3-5-20(6-4-18)25-17-37-13-12-31-25)33-24(16-32-28)19-7-9-21(10-8-19)39(35,36)22-2-1-11-30-15-22/h3-10,14,16,22,25,30-31H,1-2,11-13,15,17H2,(H2,29,32)
InChIKeyXYKYIQDJSQJDPO-UHFFFAOYSA-N
XLogP3.23
TPSA145.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine (CID 78110784) is 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine is Nc1ncc(-c2ccc(S(=O)(=O)C3CCCNC3)cc2)nc1-c1cc(-c2ccc(C3COCCN3)cc2)no1.
What is the InChIKey of 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is XYKYIQDJSQJDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c29-28-27(26-14-23(34-38-26)18-3-5-20(6-4-18)25-17-37-13-12-31-25)33-24(16-32-28)19-7-9-21(10-8-19)39(35,36)22-2-1-11-30-15-22/h3-10,14,16,22,25,30-31H,1-2,11-13,15,17H2,(H2,29,32).
What are the key properties of 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine?
3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 546.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-morpholin-3-ylphenyl)-1,2-oxazol-5-yl]-5-(4-piperidin-3-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 78110784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).