2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol

C32H42N4O2S — CID 155670343

About 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol

2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol (PubChem CID 155670343) has the molecular formula C32H42N4O2S and a molecular weight of 546.78 g/mol. Its IUPAC name is 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol.

Molecular Properties

• Compound Name: 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol
• PubChem CID: 155670343
• Molecular Formula: C32H42N4O2S
• Molecular Weight: 546.78 g/mol
• Exact Mass: 546.30
• IUPAC Name: 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol
• SMILES: Cc1c(OCCCN2CCC3(CCNC3)C2)cccc1-c1cccc(-c2nc3c(s2)CN(CCO)CC3)c1C
• InChI: InChI=1S/C32H42N4O2S/c1-23-25(6-3-8-27(23)31-34-28-10-15-35(17-18-37)20-30(28)39-31)26-7-4-9-29(24(26)2)38-19-5-14-36-16-12-32(22-36)11-13-33-21-32/h3-4,6-9,33,37H,5,10-22H2,1-2H3
• InChIKey: BXVDVRLVMJMCPG-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 60.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.78
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?

The IUPAC name of 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol (CID 155670343) is 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol.

What is the SMILES notation for 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?

The canonical SMILES for 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol is Cc1c(OCCCN2CCC3(CCNC3)C2)cccc1-c1cccc(-c2nc3c(s2)CN(CCO)CC3)c1C.

What is the InChIKey of 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?

The InChIKey is BXVDVRLVMJMCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O2S/c1-23-25(6-3-8-27(23)31-34-28-10-15-35(17-18-37)20-30(28)39-31)26-7-4-9-29(24(26)2)38-19-5-14-36-16-12-32(22-36)11-13-33-21-32/h3-4,6-9,33,37H,5,10-22H2,1-2H3.

What are the key properties of 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol?

2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol has a molecular weight of 546.78 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[3-[3-(2,7-diazaspiro[4.4]nonan-2-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]ethanol is sourced from PubChem (CID 155670343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).