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

C28H25ClN4O3S — CID 98270696

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

N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 98270696) has the molecular formula C28H25ClN4O3S and a molecular weight of 533.05 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 98270696
• Molecular Formula: C28H25ClN4O3S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.13
• IUPAC Name: N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1
• InChI: InChI=1S/C28H25ClN4O3S/c1-17-3-5-18(6-4-17)23-15-24(19-7-13-22(36-2)14-8-19)33(32-23)28-31-27(35)25(37-28)16-26(34)30-21-11-9-20(29)10-12-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m0/s1
• InChIKey: SOUVLAYRZCYUOU-DQEYMECFSA-N
• XLogP: 5.83
• 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	533.05
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 98270696) is N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1.

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

The InChIKey is SOUVLAYRZCYUOU-DQEYMECFSA-N. The full InChI is InChI=1S/C28H25ClN4O3S/c1-17-3-5-18(6-4-17)23-15-24(19-7-13-22(36-2)14-8-19)33(32-23)28-31-27(35)25(37-28)16-26(34)30-21-11-9-20(29)10-12-21/h3-14,24-25H,15-16H2,1-2H3,(H,30,34)/t24-,25-/m0/s1.

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

N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 533.05 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[(5S)-2-[(3S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 98270696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).