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

C36H32N4O7S — CID 43820003

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

N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide (PubChem CID 43820003) has the molecular formula C36H32N4O7S and a molecular weight of 664.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide
• PubChem CID: 43820003
• Molecular Formula: C36H32N4O7S
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.20
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide
• SMILES: COc1ccc(-c2csc(CN(C(=O)CN3C(=O)C(=O)c4ccccc43)C(C(=O)Nc3ccc4c(c3)OCO4)C3CC=CCC3)n2)cc1
• InChI: InChI=1S/C36H32N4O7S/c1-45-25-14-11-22(12-15-25)27-20-48-31(38-27)18-40(32(41)19-39-28-10-6-5-9-26(28)34(42)36(39)44)33(23-7-3-2-4-8-23)35(43)37-24-13-16-29-30(17-24)47-21-46-29/h2-3,5-6,9-17,20,23,33H,4,7-8,18-19,21H2,1H3,(H,37,43)
• InChIKey: QRDHOXFTGFVSAL-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide (CID 43820003) is N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide is COc1ccc(-c2csc(CN(C(=O)CN3C(=O)C(=O)c4ccccc43)C(C(=O)Nc3ccc4c(c3)OCO4)C3CC=CCC3)n2)cc1.

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

The InChIKey is QRDHOXFTGFVSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O7S/c1-45-25-14-11-22(12-15-25)27-20-48-31(38-27)18-40(32(41)19-39-28-10-6-5-9-26(28)34(42)36(39)44)33(23-7-3-2-4-8-23)35(43)37-24-13-16-29-30(17-24)47-21-46-29/h2-3,5-6,9-17,20,23,33H,4,7-8,18-19,21H2,1H3,(H,37,43).

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

N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide has a molecular weight of 664.74 g/mol, XLogP of 5.47, 10 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-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 43820003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).