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

C25H26N6O3S — CID 59472020

IUPAC3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOCC5)cc4)cnc3N)o2)cc1
InChIInChI=1S/C25H26N6O3S/c1-27-14-16-2-4-18(5-3-16)24-30-31-25(34-24)22-23(26)28-15-21(29-22)17-6-8-19(9-7-17)35(32)20-10-12-33-13-11-20/h2-9,15,20,27H,10-14H2,1H3,(H2,26,28)
InChIKeyXADNAVYEYQVZON-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.45
Rot. Bonds7

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

3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine (PubChem CID 59472020) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine
PubChem CID59472020
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine
SMILESCNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOCC5)cc4)cnc3N)o2)cc1
InChIInChI=1S/C25H26N6O3S/c1-27-14-16-2-4-18(5-3-16)24-30-31-25(34-24)22-23(26)28-15-21(29-22)17-6-8-19(9-7-17)35(32)20-10-12-33-13-11-20/h2-9,15,20,27H,10-14H2,1H3,(H2,26,28)
InChIKeyXADNAVYEYQVZON-UHFFFAOYSA-N
XLogP3.45
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
The IUPAC name of 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine (CID 59472020) is 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine.
What is the SMILES notation for 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
The canonical SMILES for 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(=O)C5CCOCC5)cc4)cnc3N)o2)cc1.
What is the InChIKey of 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
The InChIKey is XADNAVYEYQVZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-27-14-16-2-4-18(5-3-16)24-30-31-25(34-24)22-23(26)28-15-21(29-22)17-6-8-19(9-7-17)35(32)20-10-12-33-13-11-20/h2-9,15,20,27H,10-14H2,1H3,(H2,26,28).
What are the key properties of 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine?
3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine has a molecular weight of 490.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-[4-(oxan-4-ylsulfinyl)phenyl]pyrazin-2-amine is sourced from PubChem (CID 59472020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).