2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid

C29H35N3O4S — CID 175061428

About 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid

2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid (PubChem CID 175061428) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid
• PubChem CID: 175061428
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid
• SMILES: Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc(-c2nc3c(s2)CCN(C(=O)O)C3)c1C
• InChI: InChI=1S/C29H35N3O4S/c1-19-22(6-3-8-24(19)28-30-25-18-32(29(34)35)16-12-27(25)37-28)23-7-4-9-26(20(23)2)36-17-5-13-31-14-10-21(33)11-15-31/h3-4,6-9,21,33H,5,10-18H2,1-2H3,(H,34,35)
• InChIKey: CTFPMMMWQJIWBZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid?

The IUPAC name of 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid (CID 175061428) is 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid is Cc1c(OCCCN2CCC(O)CC2)cccc1-c1cccc(-c2nc3c(s2)CCN(C(=O)O)C3)c1C.

What is the InChIKey of 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid?

The InChIKey is CTFPMMMWQJIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-19-22(6-3-8-24(19)28-30-25-18-32(29(34)35)16-12-27(25)37-28)23-7-4-9-26(20(23)2)36-17-5-13-31-14-10-21(33)11-15-31/h3-4,6-9,21,33H,5,10-18H2,1-2H3,(H,34,35).

What are the key properties of 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid?

2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid has a molecular weight of 521.68 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 175061428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).