2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide

C29H27ClN4O2S — CID 98270497

About 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide

2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 98270497) has the molecular formula C29H27ClN4O2S and a molecular weight of 531.08 g/mol. Its IUPAC name is 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 98270497
• Molecular Formula: C29H27ClN4O2S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1
• InChI: InChI=1S/C29H27ClN4O2S/c1-17-7-9-20(10-8-17)24-15-25(21-5-4-6-22(30)14-21)34(33-24)29-32-28(36)26(37-29)16-27(35)31-23-12-18(2)11-19(3)13-23/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26-/m0/s1
• InChIKey: BHMNMOJCOFOZRE-UIOOFZCWSA-N
• XLogP: 6.44
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide (CID 98270497) is 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1.

What is the InChIKey of 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide?

The InChIKey is BHMNMOJCOFOZRE-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H27ClN4O2S/c1-17-7-9-20(10-8-17)24-15-25(21-5-4-6-22(30)14-21)34(33-24)29-32-28(36)26(37-29)16-27(35)31-23-12-18(2)11-19(3)13-23/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26-/m0/s1.

What are the key properties of 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide?

2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 531.08 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3S)-3-(3-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 98270497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).