9-[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]-3-oxa-9-azaspiro[5.5]undecane

C33H43N3O2S — CID 155670390

About 9-[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]-3-oxa-9-azaspiro[5.5]undecane

9-[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]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 155670390) has the molecular formula C33H43N3O2S and a molecular weight of 545.79 g/mol. Its IUPAC name is 9-[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]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 9-[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]-3-oxa-9-azaspiro[5.5]undecane
• PubChem CID: 155670390
• Molecular Formula: C33H43N3O2S
• Molecular Weight: 545.79 g/mol
• Exact Mass: 545.31
• IUPAC Name: 9-[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]-3-oxa-9-azaspiro[5.5]undecane
• SMILES: Cc1c(OCCCN2CCC3(CCOCC3)CC2)cccc1-c1cccc(-c2nc3c(s2)CCN(C)C3)c1C
• InChI: InChI=1S/C33H43N3O2S/c1-24-26(7-4-9-28(24)32-34-29-23-35(3)17-11-31(29)39-32)27-8-5-10-30(25(27)2)38-20-6-16-36-18-12-33(13-19-36)14-21-37-22-15-33/h4-5,7-10H,6,11-23H2,1-3H3
• InChIKey: XLTSSNOZDRQXPM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 37.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.79
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
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 9-[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]-3-oxa-9-azaspiro[5.5]undecane?

The IUPAC name of 9-[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]-3-oxa-9-azaspiro[5.5]undecane (CID 155670390) is 9-[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]-3-oxa-9-azaspiro[5.5]undecane.

What is the SMILES notation for 9-[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]-3-oxa-9-azaspiro[5.5]undecane?

The canonical SMILES for 9-[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]-3-oxa-9-azaspiro[5.5]undecane is Cc1c(OCCCN2CCC3(CCOCC3)CC2)cccc1-c1cccc(-c2nc3c(s2)CCN(C)C3)c1C.

What is the InChIKey of 9-[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]-3-oxa-9-azaspiro[5.5]undecane?

The InChIKey is XLTSSNOZDRQXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O2S/c1-24-26(7-4-9-28(24)32-34-29-23-35(3)17-11-31(29)39-32)27-8-5-10-30(25(27)2)38-20-6-16-36-18-12-33(13-19-36)14-21-37-22-15-33/h4-5,7-10H,6,11-23H2,1-3H3.

What are the key properties of 9-[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]-3-oxa-9-azaspiro[5.5]undecane?

9-[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]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 545.79 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[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]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 155670390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).