5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

C25H30N6O3S — CID 59472407

About 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine

5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 59472407) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• PubChem CID: 59472407
• Molecular Formula: C25H30N6O3S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.21
• IUPAC Name: 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• SMILES: CCc1cc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)ccc1S(O)(O)C(C)C
• InChI: InChI=1S/C25H30N6O3S/c1-5-17-12-19(10-11-21(17)35(32,33)15(2)3)20-14-28-23(26)22(29-20)25-31-30-24(34-25)18-8-6-16(7-9-18)13-27-4/h6-12,14-15,27,32-33H,5,13H2,1-4H3,(H2,26,28)
• InChIKey: OIZXUCZYERDOPB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 143.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The IUPAC name of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 59472407) is 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

What is the SMILES notation for 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The canonical SMILES for 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CCc1cc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC)cc4)o3)n2)ccc1S(O)(O)C(C)C.

What is the InChIKey of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

The InChIKey is OIZXUCZYERDOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-5-17-12-19(10-11-21(17)35(32,33)15(2)3)20-14-28-23(26)22(29-20)25-31-30-24(34-25)18-8-6-16(7-9-18)13-27-4/h6-12,14-15,27,32-33H,5,13H2,1-4H3,(H2,26,28).

What are the key properties of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine?

5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 494.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]-3-ethylphenyl]-3-[5-[4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 59472407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).