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

C28H24N4O4S — CID 28984666

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

N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 28984666) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 28984666
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1
• InChI: InChI=1S/C28H24N4O4S/c1-17-7-9-19(10-8-17)22-14-21(18-5-3-2-4-6-18)31-32(22)28-30-27(34)25(37-28)15-26(33)29-20-11-12-23-24(13-20)36-16-35-23/h2-13,22,25H,14-16H2,1H3,(H,29,33)/t22-,25-/m0/s1
• InChIKey: UYLYIKKUSANBTQ-DHLKQENFSA-N
• XLogP: 4.90
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 28984666) is N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1.

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

The InChIKey is UYLYIKKUSANBTQ-DHLKQENFSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-17-7-9-19(10-8-17)22-14-21(18-5-3-2-4-6-18)31-32(22)28-30-27(34)25(37-28)15-26(33)29-20-11-12-23-24(13-20)36-16-35-23/h2-13,22,25H,14-16H2,1H3,(H,29,33)/t22-,25-/m0/s1.

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

N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 512.59 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(5S)-2-[(3S)-3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 28984666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).