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

C28H25ClN4O4S — CID 98270858

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

2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 98270858) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-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-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 98270858
• Molecular Formula: C28H25ClN4O4S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.13
• IUPAC Name: 2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-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(c4cccc(OC)c4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1
• InChI: InChI=1S/C28H25ClN4O4S/c1-36-21-12-10-20(11-13-21)30-26(34)16-25-27(35)31-28(38-25)33-24(17-6-8-19(29)9-7-17)15-23(32-33)18-4-3-5-22(14-18)37-2/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25+/m0/s1
• InChIKey: ASTDXYDNUJTRTG-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)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-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-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide (CID 98270858) is 2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-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-chlorophenyl)-5-(3-methoxyphenyl)-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-chlorophenyl)-5-(3-methoxyphenyl)-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(c4cccc(OC)c4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1.

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

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

2-[(5R)-2-[(3S)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-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)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 98270858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).