2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid

C22H28ClN3O4S — CID 87598922

About 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid

2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 87598922) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 87598922
• Molecular Formula: C22H28ClN3O4S
• Molecular Weight: 466.00 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: CC(C)[C@H](C=O)N(c1nc(C(=O)O)cs1)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C22H28ClN3O4S/c1-14(2)18(11-27)26(20-24-17(12-31-20)19(28)29)25-10-9-22(30,21(3,4)13-25)15-5-7-16(23)8-6-15/h5-8,11-12,14,18,30H,9-10,13H2,1-4H3,(H,28,29)/t18-,22-/m0/s1
• InChIKey: WCVFGRHXEHDOPF-AVRDEDQJSA-N
• XLogP: 4.06
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.00
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 87598922) is 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid is CC(C)[C@H](C=O)N(c1nc(C(=O)O)cs1)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid?

The InChIKey is WCVFGRHXEHDOPF-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-14(2)18(11-27)26(20-24-17(12-31-20)19(28)29)25-10-9-22(30,21(3,4)13-25)15-5-7-16(23)8-6-15/h5-8,11-12,14,18,30H,9-10,13H2,1-4H3,(H,28,29)/t18-,22-/m0/s1.

What are the key properties of 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid?

2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 466.00 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-[(2R)-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87598922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).