7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione

C27H28N6O3S — CID 3431973

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 3431973) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione
• PubChem CID: 3431973
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCSc1nc2ccccc2o1
• InChI: InChI=1S/C27H28N6O3S/c1-31-23-22(24(34)30-26(31)35)33(15-16-37-27-28-20-9-5-6-10-21(20)36-27)25(29-23)32-13-11-19(12-14-32)17-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3,(H,30,34,35)
• InChIKey: RZCUZMOJMFCUBW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 101.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione?

The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione (CID 3431973) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2CCSc1nc2ccccc2o1.

What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione?

The InChIKey is RZCUZMOJMFCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-31-23-22(24(34)30-26(31)35)33(15-16-37-27-28-20-9-5-6-10-21(20)36-27)25(29-23)32-13-11-19(12-14-32)17-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3,(H,30,34,35).

What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione?

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 516.63 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3431973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).