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

C22H28ClN3O4S — CID 87598923

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

2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 87598923) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is 2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 87598923
• Molecular Formula: C22H28ClN3O4S
• Molecular Weight: 466.00 g/mol
• Exact Mass: 465.15
• IUPAC Name: 2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid
• SMILES: C[C@@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C=O)Nc1nc(C(=O)O)cs1
• InChI: InChI=1S/C22H28ClN3O4S/c1-14(17(11-27)24-20-25-18(12-31-20)19(28)29)10-26-9-8-22(30,21(2,3)13-26)15-4-6-16(23)7-5-15/h4-7,11-12,14,17,30H,8-10,13H2,1-3H3,(H,24,25)(H,28,29)/t14-,17?,22-/m0/s1
• InChIKey: NMDGRUXEUVJNDK-YGZITFEBSA-N
• XLogP: 3.73
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.00
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
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-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid (CID 87598923) is 2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid is C[C@@H](CN1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C=O)Nc1nc(C(=O)O)cs1.

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

The InChIKey is NMDGRUXEUVJNDK-YGZITFEBSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-14(17(11-27)24-20-25-18(12-31-20)19(28)29)10-26-9-8-22(30,21(2,3)13-26)15-4-6-16(23)7-5-15/h4-7,11-12,14,17,30H,8-10,13H2,1-3H3,(H,24,25)(H,28,29)/t14-,17?,22-/m0/s1.

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

2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 466.00 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-4-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87598923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).