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

C23H31FN6O3S — CID 157359476

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

5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen (PubChem CID 157359476) has the molecular formula C23H31FN6O3S and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen
• PubChem CID: 157359476
• Molecular Formula: C23H31FN6O3S
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.22
• IUPAC Name: 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen
• SMILES: CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)C(C)C)cc4)cnc3N)o2)c(F)c1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H25FN6O3S.3H2/c1-13(2)34(31,32)16-7-5-15(6-8-16)19-12-27-21(25)20(28-19)23-30-29-22(33-23)17-9-4-14(11-26-3)10-18(17)24;;;/h4-10,12-13,26,31-32H,11H2,1-3H3,(H2,25,27);3*1H
• InChIKey: BILSEPBXINOUAI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 143.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.56
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]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen?

The IUPAC name of 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen (CID 157359476) is 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen.

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

The canonical SMILES for 5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen is CNCc1ccc(-c2nnc(-c3nc(-c4ccc(S(O)(O)C(C)C)cc4)cnc3N)o2)c(F)c1.[H][H].[H][H].[H][H].

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

The InChIKey is BILSEPBXINOUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S.3H2/c1-13(2)34(31,32)16-7-5-15(6-8-16)19-12-27-21(25)20(28-19)23-30-29-22(33-23)17-9-4-14(11-26-3)10-18(17)24;;;/h4-10,12-13,26,31-32H,11H2,1-3H3,(H2,25,27);3*1H.

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

5-[4-[dihydroxy(propan-2-yl)-λ4-sulfanyl]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen has a molecular weight of 490.61 g/mol, XLogP of 5.56, 7 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]phenyl]-3-[5-[2-fluoro-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-amine;molecular hydrogen is sourced from PubChem (CID 157359476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).