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

C28H25FN4O3S — CID 28984582

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

2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 28984582) has the molecular formula C28H25FN4O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 28984582
• Molecular Formula: C28H25FN4O3S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.16
• IUPAC Name: 2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1
• InChI: InChI=1S/C28H25FN4O3S/c1-17-3-5-18(6-4-17)23-15-24(19-7-9-20(29)10-8-19)33(32-23)28-31-27(35)25(37-28)16-26(34)30-21-11-13-22(36-2)14-12-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m0/s1
• InChIKey: OCOAPPLNYIQFQG-LOSJGSFVSA-N
• XLogP: 5.32
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (CID 28984582) is 2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1.

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

The InChIKey is OCOAPPLNYIQFQG-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H25FN4O3S/c1-17-3-5-18(6-4-17)23-15-24(19-7-9-20(29)10-8-19)33(32-23)28-31-27(35)25(37-28)16-26(34)30-21-11-13-22(36-2)14-12-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m0/s1.

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

2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 516.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 28984582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).