7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

C20H24N6O3S — CID 78336245

IUPAC7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCSc1nc2ccccc2o1
InChIInChI=1S/C20H24N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-5-2-6-10-25)11-12-30-20-21-13-7-3-4-8-14(13)29-20/h3-4,7-8,15-16H,2,5-6,9-12H2,1H3,(H,23,27,28)
InChIKeyADEUTSWFSPAYQA-UHFFFAOYSA-N
MW428.52 g/mol
LogP1.95
Rot. Bonds4

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (PubChem CID 78336245) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
PubChem CID78336245
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCSc1nc2ccccc2o1
InChIInChI=1S/C20H24N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-5-2-6-10-25)11-12-30-20-21-13-7-3-4-8-14(13)29-20/h3-4,7-8,15-16H,2,5-6,9-12H2,1H3,(H,23,27,28)
InChIKeyADEUTSWFSPAYQA-UHFFFAOYSA-N
XLogP1.95
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78214777
7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-bromo-3-methyl-4,5-dihydropurine-2,6-dione
CID 73280985
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
1-[3-methyl-2,6-dioxo-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurin-8-yl]piperidine-4-carboxamide
CID 78351082
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953
3-methyl-7-[(3-methylphenyl)methyl]-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78212873
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-3-methyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78369521
2-[3-(2-methylpiperidin-1-yl)propylsulfanyl]-1,3-benzoxazole
CID 86109288
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperidin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73327782
2-(2-piperazin-1-ylethylsulfanyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 142676359

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione (CID 78336245) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N1CCCCC1)N2CCSc1nc2ccccc2o1.
What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is ADEUTSWFSPAYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-24-16-15(17(27)23-19(24)28)26(18(22-16)25-9-5-2-6-10-25)11-12-30-20-21-13-7-3-4-8-14(13)29-20/h3-4,7-8,15-16H,2,5-6,9-12H2,1H3,(H,23,27,28).
What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione?
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 428.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78336245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).