N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide

C32H28N4O7S — CID 43820004

About N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide (PubChem CID 43820004) has the molecular formula C32H28N4O7S and a molecular weight of 612.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide
• PubChem CID: 43820004
• Molecular Formula: C32H28N4O7S
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.17
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide
• SMILES: COc1ccc(-c2csc(CN(C(=O)CN3C(=O)C(=O)c4ccccc43)C(C)(C)C(=O)Nc3ccc4c(c3)OCO4)n2)cc1
• InChI: InChI=1S/C32H28N4O7S/c1-32(2,31(40)33-20-10-13-25-26(14-20)43-18-42-25)36(15-27-34-23(17-44-27)19-8-11-21(41-3)12-9-19)28(37)16-35-24-7-5-4-6-22(24)29(38)30(35)39/h4-14,17H,15-16,18H2,1-3H3,(H,33,40)
• InChIKey: DKPOIFGACRWZAZ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide (CID 43820004) is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide is COc1ccc(-c2csc(CN(C(=O)CN3C(=O)C(=O)c4ccccc43)C(C)(C)C(=O)Nc3ccc4c(c3)OCO4)n2)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide?

The InChIKey is DKPOIFGACRWZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O7S/c1-32(2,31(40)33-20-10-13-25-26(14-20)43-18-42-25)36(15-27-34-23(17-44-27)19-8-11-21(41-3)12-9-19)28(37)16-35-24-7-5-4-6-22(24)29(38)30(35)39/h4-14,17H,15-16,18H2,1-3H3,(H,33,40).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide?

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide has a molecular weight of 612.66 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-2-methylpropanamide is sourced from PubChem (CID 43820004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).