2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide

C29H27FN4O4S — CID 98270351

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

2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 98270351) has the molecular formula C29H27FN4O4S and a molecular weight of 546.62 g/mol. Its IUPAC name is 2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 98270351
• Molecular Formula: C29H27FN4O4S
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.17
• IUPAC Name: 2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide
• SMILES: COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)c1
• InChI: InChI=1S/C29H27FN4O4S/c1-17-8-10-18(11-9-17)24-15-23(20-14-19(37-2)12-13-25(20)38-3)33-34(24)29-32-28(36)26(39-29)16-27(35)31-22-7-5-4-6-21(22)30/h4-14,24,26H,15-16H2,1-3H3,(H,31,35)/t24-,26+/m1/s1
• InChIKey: SUMRMHUYBBBBGY-RSXGOPAZSA-N
• XLogP: 5.33
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide (CID 98270351) is 2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide is COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)c1.

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

The InChIKey is SUMRMHUYBBBBGY-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H27FN4O4S/c1-17-8-10-18(11-9-17)24-15-23(20-14-19(37-2)12-13-25(20)38-3)33-34(24)29-32-28(36)26(39-29)16-27(35)31-22-7-5-4-6-21(22)30/h4-14,24,26H,15-16H2,1-3H3,(H,31,35)/t24-,26+/m1/s1.

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

2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 546.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-2-[(3R)-5-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 98270351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).