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

C29H27FN4O2S — CID 28984586

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

N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 28984586) has the molecular formula C29H27FN4O2S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 28984586
• Molecular Formula: C29H27FN4O2S
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.18
• IUPAC Name: N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C29H27FN4O2S/c1-17-4-7-20(8-5-17)24-15-25(21-9-11-22(30)12-10-21)34(33-24)29-32-28(36)26(37-29)16-27(35)31-23-13-6-18(2)19(3)14-23/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26-/m0/s1
• InChIKey: YKMMZLAVIHGLEM-UIOOFZCWSA-N
• XLogP: 5.93
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 28984586) is N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1.

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

The InChIKey is YKMMZLAVIHGLEM-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H27FN4O2S/c1-17-4-7-20(8-5-17)24-15-25(21-9-11-22(30)12-10-21)34(33-24)29-32-28(36)26(37-29)16-27(35)31-23-13-6-18(2)19(3)14-23/h4-14,25-26H,15-16H2,1-3H3,(H,31,35)/t25-,26-/m0/s1.

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

N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 514.63 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-2-[(5S)-2-[(3S)-3-(4-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 28984586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).