2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide

C32H33N5O4S — CID 4524319

About 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide

2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 4524319) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 4524319
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C32H33N5O4S/c1-21-16-22(2)34-32(33-21)42-19-29(38)37(18-23-8-6-5-7-9-23)30(24-10-15-27-28(17-24)41-20-40-27)31(39)35-25-11-13-26(14-12-25)36(3)4/h5-17,30H,18-20H2,1-4H3,(H,35,39)
• InChIKey: REQCZXMZMAFOFJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide (CID 4524319) is 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2)C(C(=O)Nc2ccc(N(C)C)cc2)c2ccc3c(c2)OCO3)n1.

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

The InChIKey is REQCZXMZMAFOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-21-16-22(2)34-32(33-21)42-19-29(38)37(18-23-8-6-5-7-9-23)30(24-10-15-27-28(17-24)41-20-40-27)31(39)35-25-11-13-26(14-12-25)36(3)4/h5-17,30H,18-20H2,1-4H3,(H,35,39).

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

2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 583.71 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 4524319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).