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

C28H25ClN4O4S — CID 98269974

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

2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 98269974) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 98269974
• Molecular Formula: C28H25ClN4O4S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.13
• IUPAC Name: 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1
• InChI: InChI=1S/C28H25ClN4O4S/c1-36-21-12-8-17(9-13-21)23-15-24(18-6-10-19(29)11-7-18)33(32-23)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: HDVWWAGAIOXZIR-DQEYMECFSA-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-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide (CID 98269974) is 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(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-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1.

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

The InChIKey is HDVWWAGAIOXZIR-DQEYMECFSA-N. The full InChI is InChI=1S/C28H25ClN4O4S/c1-36-21-12-8-17(9-13-21)23-15-24(18-6-10-19(29)11-7-18)33(32-23)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-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide?

2-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(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-[(5S)-2-[(3S)-3-(4-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 98269974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).