7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione

C23H28N6O3S — CID 25305633

IUPAC7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H]1C[C@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
InChIInChI=1S/C23H28N6O3S/c1-14-11-15(2)13-28(12-14)21-25-19-18(20(30)27(4)23(31)26(19)3)29(21)9-10-33-22-24-16-7-5-6-8-17(16)32-22/h5-8,14-15H,9-13H2,1-4H3/t14-,15+
InChIKeyADRBXRVMSWFCLT-GASCZTMLSA-N
MW468.58 g/mol
LogP2.85
Rot. Bonds5

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 25305633) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID25305633
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESC[C@@H]1C[C@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
InChIInChI=1S/C23H28N6O3S/c1-14-11-15(2)13-28(12-14)21-25-19-18(20(30)27(4)23(31)26(19)3)29(21)9-10-33-22-24-16-7-5-6-8-17(16)32-22/h5-8,14-15H,9-13H2,1-4H3/t14-,15+
InChIKeyADRBXRVMSWFCLT-GASCZTMLSA-N
XLogP2.85
TPSA91.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
CID 41299976
8-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 40622641
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 41106078
7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 25339931
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1397583
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 3431973
7-[(2S)-3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpurine-2,6-dione
CID 98378464
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-yl)-3-methylpurine-2,6-dione
CID 4892268
8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione
CID 41106072
8-(1,3-benzoxazol-2-ylsulfanyl)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 21208623
1,3-dimethyl-8-[(3R)-3-methylpiperidin-1-yl]-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 40622543

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 25305633) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione is C[C@@H]1C[C@H](C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)C1.
What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ADRBXRVMSWFCLT-GASCZTMLSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-14-11-15(2)13-28(12-14)21-25-19-18(20(30)27(4)23(31)26(19)3)29(21)9-10-33-22-24-16-7-5-6-8-17(16)32-22/h5-8,14-15H,9-13H2,1-4H3/t14-,15+.
What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 468.58 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 25305633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).