N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide

C30H32N4O4S — CID 4048071

About N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide

N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide (PubChem CID 4048071) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
• PubChem CID: 4048071
• Molecular Formula: C30H32N4O4S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.21
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)C(C(=O)Nc2ccc3c(c2)OCO3)C2CC=CCC2)n1
• InChI: InChI=1S/C30H32N4O4S/c1-20-15-21(2)32-30(31-20)39-18-27(35)34(17-22-9-5-3-6-10-22)28(23-11-7-4-8-12-23)29(36)33-24-13-14-25-26(16-24)38-19-37-25/h3-7,9-10,13-16,23,28H,8,11-12,17-19H2,1-2H3,(H,33,36)
• InChIKey: IAEFLNLSKCYMMD-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide (CID 4048071) is N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)C(C(=O)Nc2ccc3c(c2)OCO3)C2CC=CCC2)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

The InChIKey is IAEFLNLSKCYMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-20-15-21(2)32-30(31-20)39-18-27(35)34(17-22-9-5-3-6-10-22)28(23-11-7-4-8-12-23)29(36)33-24-13-14-25-26(16-24)38-19-37-25/h3-7,9-10,13-16,23,28H,8,11-12,17-19H2,1-2H3,(H,33,36).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide?

N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide has a molecular weight of 544.68 g/mol, XLogP of 5.31, 9 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-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-cyclohex-3-en-1-ylacetamide is sourced from PubChem (CID 4048071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).