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

C28H25ClN4O4S — CID 98270312

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

2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 98270312) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 98270312
• Molecular Formula: C28H25ClN4O4S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.13
• IUPAC Name: 2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1
• InChI: InChI=1S/C28H25ClN4O4S/c1-36-21-12-8-18(9-13-21)24-15-23(17-6-10-19(29)11-7-17)32-33(24)28-31-27(35)25(38-28)16-26(34)30-20-4-3-5-22(14-20)37-2/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m0/s1
• InChIKey: WEHUZGZTLFZWDJ-LOSJGSFVSA-N
• XLogP: 5.54
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (CID 98270312) is 2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1.

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

The InChIKey is WEHUZGZTLFZWDJ-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c1-36-21-12-8-18(9-13-21)24-15-23(17-6-10-19(29)11-7-17)32-33(24)28-31-27(35)25(38-28)16-26(34)30-20-4-3-5-22(14-20)37-2/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)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?

2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 549.05 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 98270312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).