3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol

C27H29FN6O3S — CID 135270368

About 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol

3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol (PubChem CID 135270368) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol
• PubChem CID: 135270368
• Molecular Formula: C27H29FN6O3S
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.20
• IUPAC Name: 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol
• SMILES: CC(CCO)Sc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC5CCOC5)cc4F)o3)n2)cc1
• InChI: InChI=1S/C27H29FN6O3S/c1-16(8-10-35)38-20-5-3-18(4-6-20)23-14-31-25(29)24(32-23)27-34-33-26(37-27)21-7-2-17(12-22(21)28)13-30-19-9-11-36-15-19/h2-7,12,14,16,19,30,35H,8-11,13,15H2,1H3,(H2,29,31)
• InChIKey: WQXGUDRKHBRURH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 132.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol?

The IUPAC name of 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol (CID 135270368) is 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol.

What is the SMILES notation for 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol?

The canonical SMILES for 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol is CC(CCO)Sc1ccc(-c2cnc(N)c(-c3nnc(-c4ccc(CNC5CCOC5)cc4F)o3)n2)cc1.

What is the InChIKey of 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol?

The InChIKey is WQXGUDRKHBRURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-16(8-10-35)38-20-5-3-18(4-6-20)23-14-31-25(29)24(32-23)27-34-33-26(37-27)21-7-2-17(12-22(21)28)13-30-19-9-11-36-15-19/h2-7,12,14,16,19,30,35H,8-11,13,15H2,1H3,(H2,29,31).

What are the key properties of 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol?

3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol has a molecular weight of 536.63 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-amino-6-[5-[2-fluoro-4-[(oxolan-3-ylamino)methyl]phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]phenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 135270368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).