2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane

C31H39N3O2S — CID 155670316

About 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane

2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane (PubChem CID 155670316) has the molecular formula C31H39N3O2S and a molecular weight of 517.74 g/mol. Its IUPAC name is 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane.

Molecular Properties

• Compound Name: 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane
• PubChem CID: 155670316
• Molecular Formula: C31H39N3O2S
• Molecular Weight: 517.74 g/mol
• Exact Mass: 517.28
• IUPAC Name: 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane
• SMILES: Cc1c(OCCCN2CCC3(CCOCC3)C2)cccc1-c1cccc(-c2nc3c(s2)CCNC3)c1C
• InChI: InChI=1S/C31H39N3O2S/c1-22-24(6-3-8-26(22)30-33-27-20-32-14-10-29(27)37-30)25-7-4-9-28(23(25)2)36-17-5-15-34-16-11-31(21-34)12-18-35-19-13-31/h3-4,6-9,32H,5,10-21H2,1-2H3
• InChIKey: DRVXWLKABMTIIK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 46.62 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	6.01
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 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane?

The IUPAC name of 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane (CID 155670316) is 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane.

What is the SMILES notation for 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane?

The canonical SMILES for 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane is Cc1c(OCCCN2CCC3(CCOCC3)C2)cccc1-c1cccc(-c2nc3c(s2)CCNC3)c1C.

What is the InChIKey of 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane?

The InChIKey is DRVXWLKABMTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2S/c1-22-24(6-3-8-26(22)30-33-27-20-32-14-10-29(27)37-30)25-7-4-9-28(23(25)2)36-17-5-15-34-16-11-31(21-34)12-18-35-19-13-31/h3-4,6-9,32H,5,10-21H2,1-2H3.

What are the key properties of 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane?

2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane has a molecular weight of 517.74 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-c]pyridin-2-yl)phenyl]phenoxy]propyl]-8-oxa-2-azaspiro[4.5]decane is sourced from PubChem (CID 155670316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).