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

C31H29ClN4O5S — CID 3336746

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

N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide (PubChem CID 3336746) has the molecular formula C31H29ClN4O5S and a molecular weight of 605.12 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 3336746
• Molecular Formula: C31H29ClN4O5S
• Molecular Weight: 605.12 g/mol
• Exact Mass: 604.15
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2Cl)C(=O)CSc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C31H29ClN4O5S/c1-19-14-20(2)34-31(33-19)42-17-28(37)36(16-22-6-4-5-7-25(22)32)29(21-8-11-24(39-3)12-9-21)30(38)35-23-10-13-26-27(15-23)41-18-40-26/h4-15,29H,16-18H2,1-3H3,(H,35,38)
• InChIKey: XHUOWRKGJZCQIV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 102.88 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	605.12
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide (CID 3336746) is N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2Cl)C(=O)CSc2nc(C)cc(C)n2)cc1.

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

The InChIKey is XHUOWRKGJZCQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O5S/c1-19-14-20(2)34-31(33-19)42-17-28(37)36(16-22-6-4-5-7-25(22)32)29(21-8-11-24(39-3)12-9-21)30(38)35-23-10-13-26-27(15-23)41-18-40-26/h4-15,29H,16-18H2,1-3H3,(H,35,38).

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

N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 605.12 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3336746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).