3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol

C26H49FN2O7S — CID 138481852

About 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol

3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol (PubChem CID 138481852) has the molecular formula C26H49FN2O7S and a molecular weight of 552.75 g/mol. Its IUPAC name is 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol
• PubChem CID: 138481852
• Molecular Formula: C26H49FN2O7S
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.32
• IUPAC Name: 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol
• SMILES: Cc1ncsc1CCOCC(O)COCCOC(C)(C)CCOC(C)(N)C(C)(F)COC(C)(C)CCO
• InChI: InChI=1S/C26H49FN2O7S/c1-20-22(37-19-29-20)8-12-32-16-21(31)17-33-14-15-34-24(4,5)10-13-35-26(7,28)25(6,27)18-36-23(2,3)9-11-30/h19,21,30-31H,8-18,28H2,1-7H3
• InChIKey: YQXVIDUAHWIJLX-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 125.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol?

The IUPAC name of 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol (CID 138481852) is 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol.

What is the SMILES notation for 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol?

The canonical SMILES for 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol is Cc1ncsc1CCOCC(O)COCCOC(C)(C)CCOC(C)(N)C(C)(F)COC(C)(C)CCO.

What is the InChIKey of 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol?

The InChIKey is YQXVIDUAHWIJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49FN2O7S/c1-20-22(37-19-29-20)8-12-32-16-21(31)17-33-14-15-34-24(4,5)10-13-35-26(7,28)25(6,27)18-36-23(2,3)9-11-30/h19,21,30-31H,8-18,28H2,1-7H3.

What are the key properties of 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol?

3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol has a molecular weight of 552.75 g/mol, XLogP of 3.17, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-fluoro-3-[3-[2-[2-hydroxy-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]propoxy]ethoxy]-3-methylbutoxy]-2-methylbutoxy]-3-methylbutan-1-ol is sourced from PubChem (CID 138481852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).