3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid

C24H28ClN3O4S — CID 142176228

About 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid

3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142176228) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
• PubChem CID: 142176228
• Molecular Formula: C24H28ClN3O4S
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.15
• IUPAC Name: 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
• SMILES: Cc1ccc(-c2nc(C)c(C(O)NCc3cc(CC(OC(C)C)C(=O)O)ccn3)s2)c(Cl)c1
• InChI: InChI=1S/C24H28ClN3O4S/c1-13(2)32-20(24(30)31)11-16-7-8-26-17(10-16)12-27-22(29)21-15(4)28-23(33-21)18-6-5-14(3)9-19(18)25/h5-10,13,20,22,27,29H,11-12H2,1-4H3,(H,30,31)
• InChIKey: TXQGUUJCAYXAFO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?

The IUPAC name of 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid (CID 142176228) is 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid.

What is the SMILES notation for 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?

The canonical SMILES for 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid is Cc1ccc(-c2nc(C)c(C(O)NCc3cc(CC(OC(C)C)C(=O)O)ccn3)s2)c(Cl)c1.

What is the InChIKey of 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?

The InChIKey is TXQGUUJCAYXAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-13(2)32-20(24(30)31)11-16-7-8-26-17(10-16)12-27-22(29)21-15(4)28-23(33-21)18-6-5-14(3)9-19(18)25/h5-10,13,20,22,27,29H,11-12H2,1-4H3,(H,30,31).

What are the key properties of 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid?

3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 490.03 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[[[2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]-hydroxymethyl]amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142176228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).