8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione

C24H30N6O2S — CID 31444408

IUPAC8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@H](c3nc4ccccc4s3)C1)n2CC
InChIInChI=1S/C24H30N6O2S/c1-3-5-13-30-21-20(22(31)27-24(30)32)29(4-2)19(26-21)15-28-12-8-9-16(14-28)23-25-17-10-6-7-11-18(17)33-23/h6-7,10-11,16H,3-5,8-9,12-15H2,1-2H3,(H,27,31,32)/t16-/m0/s1
InChIKeyRWLGAMBNDOGPJH-INIZCTEOSA-N
MW466.61 g/mol
LogP3.70
Rot. Bonds7

About 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione

8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione (PubChem CID 31444408) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
PubChem CID31444408
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@H](c3nc4ccccc4s3)C1)n2CC
InChIInChI=1S/C24H30N6O2S/c1-3-5-13-30-21-20(22(31)27-24(30)32)29(4-2)19(26-21)15-28-12-8-9-16(14-28)23-25-17-10-6-7-11-18(17)33-23/h6-7,10-11,16H,3-5,8-9,12-15H2,1-2H3,(H,27,31,32)/t16-/m0/s1
InChIKeyRWLGAMBNDOGPJH-INIZCTEOSA-N
XLogP3.70
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-8-[(3-ethoxypiperidin-1-yl)methyl]-7-ethylpurine-2,6-dione
CID 86845522
1-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]-N-ethylpiperidine-3-carboxamide
CID 48937739
3-butyl-7-ethyl-8-[[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 86959392
3-butyl-8-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-7-ethylpurine-2,6-dione
CID 46690218
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[4-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112812839
3-butyl-7-ethyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 55410547
3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 167807424
3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
CID 95789342
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
2-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135843393

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
The IUPAC name of 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione (CID 31444408) is 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
The canonical SMILES for 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@H](c3nc4ccccc4s3)C1)n2CC.
What is the InChIKey of 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
The InChIKey is RWLGAMBNDOGPJH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-3-5-13-30-21-20(22(31)27-24(30)32)29(4-2)19(26-21)15-28-12-8-9-16(14-28)23-25-17-10-6-7-11-18(17)33-23/h6-7,10-11,16H,3-5,8-9,12-15H2,1-2H3,(H,27,31,32)/t16-/m0/s1.
What are the key properties of 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione?
8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione has a molecular weight of 466.61 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione is sourced from PubChem (CID 31444408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).