7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

C21H24N6O2S2 — CID 666552

IUPAC7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1
InChIInChI=1S/C21H24N6O2S2/c1-25-17-16(18(28)24-20(25)29)27(19(23-17)26-10-5-2-6-11-26)12-7-13-30-21-22-14-8-3-4-9-15(14)31-21/h3-4,8-9H,2,5-7,10-13H2,1H3,(H,24,28,29)
InChIKeyGYHULBHSEIWTON-UHFFFAOYSA-N
MW456.60 g/mol
LogP3.21
Rot. Bonds6

About 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione

7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (PubChem CID 666552) has the molecular formula C21H24N6O2S2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
PubChem CID666552
Molecular FormulaC21H24N6O2S2
Molecular Weight456.60 g/mol
Exact Mass456.14
IUPAC Name7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1
InChIInChI=1S/C21H24N6O2S2/c1-25-17-16(18(28)24-20(25)29)27(19(23-17)26-10-5-2-6-11-26)12-7-13-30-21-22-14-8-3-4-9-15(14)31-21/h3-4,8-9H,2,5-7,10-13H2,1H3,(H,24,28,29)
InChIKeyGYHULBHSEIWTON-UHFFFAOYSA-N
XLogP3.21
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The IUPAC name of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione (CID 666552) is 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1.
What is the InChIKey of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
The InChIKey is GYHULBHSEIWTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S2/c1-25-17-16(18(28)24-20(25)29)27(19(23-17)26-10-5-2-6-11-26)12-7-13-30-21-22-14-8-3-4-9-15(14)31-21/h3-4,8-9H,2,5-7,10-13H2,1H3,(H,24,28,29).
What are the key properties of 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione?
7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione has a molecular weight of 456.60 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione is sourced from PubChem (CID 666552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).