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

C29H27ClN4O3S — CID 98269969

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

2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 98269969) has the molecular formula C29H27ClN4O3S and a molecular weight of 547.08 g/mol. Its IUPAC name is 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 98269969
• Molecular Formula: C29H27ClN4O3S
• Molecular Weight: 547.08 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C29H27ClN4O3S/c1-17-4-11-22(14-18(17)2)31-27(35)16-26-28(36)32-29(38-26)34-25(20-5-9-21(30)10-6-20)15-24(33-34)19-7-12-23(37-3)13-8-19/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26+/m1/s1
• InChIKey: YIQLHTLFJYRQHQ-FTJBHMTQSA-N
• XLogP: 6.14
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.08
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide (CID 98269969) is 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1.

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

The InChIKey is YIQLHTLFJYRQHQ-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H27ClN4O3S/c1-17-4-11-22(14-18(17)2)31-27(35)16-26-28(36)32-29(38-26)34-25(20-5-9-21(30)10-6-20)15-24(33-34)19-7-12-23(37-3)13-8-19/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26+/m1/s1.

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

2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 547.08 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3R)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 98269969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).