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

C26H27N7O2S2 — CID 3592938

IUPAC7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1nc2ccccc2s1
InChIInChI=1S/C26H27N7O2S2/c1-30-22-21(23(34)29-25(30)35)33(15-16-36-26-27-19-9-5-6-10-20(19)37-26)24(28-22)32-13-11-31(12-14-32)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,29,34,35)
InChIKeyAPQHFKLCKAJUPD-UHFFFAOYSA-N
MW533.68 g/mol
LogP3.15
Rot. Bonds7

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

7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione (PubChem CID 3592938) has the molecular formula C26H27N7O2S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
PubChem CID3592938
Molecular FormulaC26H27N7O2S2
Molecular Weight533.68 g/mol
Exact Mass533.17
IUPAC Name7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1nc2ccccc2s1
InChIInChI=1S/C26H27N7O2S2/c1-30-22-21(23(34)29-25(30)35)33(15-16-36-26-27-19-9-5-6-10-20(19)37-26)24(28-22)32-13-11-31(12-14-32)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,29,34,35)
InChIKeyAPQHFKLCKAJUPD-UHFFFAOYSA-N
XLogP3.15
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-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

8-(4-benzylpiperazin-1-yl)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3161983
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-bromo-3-methylpurine-2,6-dione
CID 1409614
8-(4-benzylpiperazin-1-yl)-3-methyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 4534634
8-(4-benzylpiperazin-1-yl)-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione
CID 4283087
3-methyl-7-(2-phenylethyl)-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810675
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-phenylethyl)purine-2,6-dione
CID 16803141
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(2-pyrimidin-2-ylsulfanylethyl)purine-2,6-dione
CID 4310241
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione (CID 3592938) is 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(Cc3ccccc3)CC1)n2CCSc1nc2ccccc2s1.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
The InChIKey is APQHFKLCKAJUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2S2/c1-30-22-21(23(34)29-25(30)35)33(15-16-36-26-27-19-9-5-6-10-20(19)37-26)24(28-22)32-13-11-31(12-14-32)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,29,34,35).
What are the key properties of 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione?
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione has a molecular weight of 533.68 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 3592938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).