2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C34H34FN5O5S — CID 43822127

About 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43822127) has the molecular formula C34H34FN5O5S and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43822127
• Molecular Formula: C34H34FN5O5S
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.23
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)n1
• InChI: InChI=1S/C34H34FN5O5S/c1-22-17-23(2)37-34(36-22)46-20-31(41)40(19-24-3-6-26(35)7-4-24)32(25-5-12-29-30(18-25)45-21-44-29)33(42)38-27-8-10-28(11-9-27)39-13-15-43-16-14-39/h3-12,17-18,32H,13-16,19-21H2,1-2H3,(H,38,42)
• InChIKey: XZNNHKAVYFCOAO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 43822127) is 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is Cc1cc(C)nc(SCC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)n1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The InChIKey is XZNNHKAVYFCOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN5O5S/c1-22-17-23(2)37-34(36-22)46-20-31(41)40(19-24-3-6-26(35)7-4-24)32(25-5-12-29-30(18-25)45-21-44-29)33(42)38-27-8-10-28(11-9-27)39-13-15-43-16-14-39/h3-12,17-18,32H,13-16,19-21H2,1-2H3,(H,38,42).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 643.74 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43822127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).