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

C26H27N5O4S — CID 59471696

IUPAC3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)cc1
InChIInChI=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)
InChIKeySZVMISQGNBUUCZ-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.72
Rot. Bonds7

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 Name3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
PubChem CID59471696
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name3-[3-[4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-[4-(oxan-4-ylsulfonyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C5CCOCC5)cc4)cnc3N)on2)cc1
InChIInChI=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)
InChIKeySZVMISQGNBUUCZ-UHFFFAOYSA-N
XLogP3.72
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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).