1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

C29H37N3O4S — CID 71264608

About 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 71264608) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 71264608
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc(CNC(C)(C)CO)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3)n2)c1
• InChI: InChI=1S/C29H37N3O4S/c1-19-5-8-26(36-16-23-7-6-21(14-20(23)2)15-30-29(3,4)18-33)24(13-19)25-17-37-28(31-25)32-11-9-22(10-12-32)27(34)35/h5-8,13-14,17,22,30,33H,9-12,15-16,18H2,1-4H3,(H,34,35)
• InChIKey: ZZBPTSZGBVHUSN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid (CID 71264608) is 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(CNC(C)(C)CO)cc2C)c(-c2csc(N3CCC(C(=O)O)CC3)n2)c1.

What is the InChIKey of 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

The InChIKey is ZZBPTSZGBVHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-19-5-8-26(36-16-23-7-6-21(14-20(23)2)15-30-29(3,4)18-33)24(13-19)25-17-37-28(31-25)32-11-9-22(10-12-32)27(34)35/h5-8,13-14,17,22,30,33H,9-12,15-16,18H2,1-4H3,(H,34,35).

What are the key properties of 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid?

1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 523.70 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 71264608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).