1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol

C25H27FN4O2S — CID 163737830

About 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol

1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol (PubChem CID 163737830) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol.

Molecular Properties

• Compound Name: 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol
• PubChem CID: 163737830
• Molecular Formula: C25H27FN4O2S
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.18
• IUPAC Name: 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol
• SMILES: CC(O)NC1C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2cc(Oc3nc4c(F)cccc4s3)ccc12
• InChI: InChI=1S/C25H27FN4O2S/c1-14(31)28-16-9-17-5-6-18(10-16)30(17)13-15-12-27-22-11-19(7-8-20(15)22)32-25-29-24-21(26)3-2-4-23(24)33-25/h2-4,7-8,11-12,14,16-18,27-28,31H,5-6,9-10,13H2,1H3/t14?,16?,17-,18+
• InChIKey: LFEIPUXOLVBTBK-QKEFKNMBSA-N
• XLogP: 5.13
• TPSA: 73.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol?

The IUPAC name of 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol (CID 163737830) is 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol.

What is the SMILES notation for 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol?

The canonical SMILES for 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol is CC(O)NC1C[C@H]2CC[C@@H](C1)N2Cc1c[nH]c2cc(Oc3nc4c(F)cccc4s3)ccc12.

What is the InChIKey of 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol?

The InChIKey is LFEIPUXOLVBTBK-QKEFKNMBSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-14(31)28-16-9-17-5-6-18(10-16)30(17)13-15-12-27-22-11-19(7-8-20(15)22)32-25-29-24-21(26)3-2-4-23(24)33-25/h2-4,7-8,11-12,14,16-18,27-28,31H,5-6,9-10,13H2,1H3/t14?,16?,17-,18+.

What are the key properties of 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol?

1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol has a molecular weight of 466.58 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,5R)-8-[[6-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]-1H-indol-3-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]ethanol is sourced from PubChem (CID 163737830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).