5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide

C28H31ClN4O5S — CID 23396488

About 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide

5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 23396488) has the molecular formula C28H31ClN4O5S and a molecular weight of 571.10 g/mol. Its IUPAC name is 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 23396488
• Molecular Formula: C28H31ClN4O5S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.17
• IUPAC Name: 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cc(Cl)on2)CSC1(C)C
• InChI: InChI=1S/C28H31ClN4O5S/c1-17-9-7-8-12-19(17)15-30-26(36)24-28(2,3)39-16-33(24)27(37)23(34)20(13-18-10-5-4-6-11-18)31-25(35)21-14-22(29)38-32-21/h4-12,14,20,23-24,34H,13,15-16H2,1-3H3,(H,30,36)(H,31,35)
• InChIKey: HSKYHAWVUYRQIT-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide (CID 23396488) is 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide is Cc1ccccc1CNC(=O)C1N(C(=O)C(O)C(Cc2ccccc2)NC(=O)c2cc(Cl)on2)CSC1(C)C.

What is the InChIKey of 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is HSKYHAWVUYRQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5S/c1-17-9-7-8-12-19(17)15-30-26(36)24-28(2,3)39-16-33(24)27(37)23(34)20(13-18-10-5-4-6-11-18)31-25(35)21-14-22(29)38-32-21/h4-12,14,20,23-24,34H,13,15-16H2,1-3H3,(H,30,36)(H,31,35).

What are the key properties of 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide?

5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[4-[5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 23396488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).