6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol

C31H39N3O2S — CID 155670346

About 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol

6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol (PubChem CID 155670346) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol.

Molecular Properties

• Compound Name: 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol
• PubChem CID: 155670346
• Molecular Formula: C31H39N3O2S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.28
• IUPAC Name: 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol
• SMILES: Cc1c(OCCCN2CCC3(CC(O)C3)C2)cccc1-c1cccc(-c2nc3c(s2)CCN(C)C3)c1C
• InChI: InChI=1S/C31H39N3O2S/c1-21-24(7-4-9-26(21)30-32-27-19-33(3)14-11-29(27)37-30)25-8-5-10-28(22(25)2)36-16-6-13-34-15-12-31(20-34)17-23(35)18-31/h4-5,7-10,23,35H,6,11-20H2,1-3H3
• InChIKey: BJCOJJAZEQVOOT-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol?

The IUPAC name of 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol (CID 155670346) is 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol.

What is the SMILES notation for 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol?

The canonical SMILES for 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol is Cc1c(OCCCN2CCC3(CC(O)C3)C2)cccc1-c1cccc(-c2nc3c(s2)CCN(C)C3)c1C.

What is the InChIKey of 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol?

The InChIKey is BJCOJJAZEQVOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-21-24(7-4-9-26(21)30-32-27-19-33(3)14-11-29(27)37-30)25-8-5-10-28(22(25)2)36-16-6-13-34-15-12-31(20-34)17-23(35)18-31/h4-5,7-10,23,35H,6,11-20H2,1-3H3.

What are the key properties of 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol?

6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol has a molecular weight of 517.74 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-methyl-3-[2-methyl-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-6-azaspiro[3.4]octan-2-ol is sourced from PubChem (CID 155670346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).