2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole

C19H21N7OS — CID 155981248

IUPAC2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
SMILESCCn1cnc2c(N3CCN(c4nc5cc(OC)ccc5s4)CC3)ncnc21
InChIInChI=1S/C19H21N7OS/c1-3-24-12-22-16-17(24)20-11-21-18(16)25-6-8-26(9-7-25)19-23-14-10-13(27-2)4-5-15(14)28-19/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyFTHNEIVJQJHFST-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.79
Rot. Bonds4

About 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole

2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole (PubChem CID 155981248) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
PubChem CID155981248
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
SMILESCCn1cnc2c(N3CCN(c4nc5cc(OC)ccc5s4)CC3)ncnc21
InChIInChI=1S/C19H21N7OS/c1-3-24-12-22-16-17(24)20-11-21-18(16)25-6-8-26(9-7-25)19-23-14-10-13(27-2)4-5-15(14)28-19/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyFTHNEIVJQJHFST-UHFFFAOYSA-N
XLogP2.79
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole 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

6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole
CID 155981269
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 155981223
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 16941535
2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole
CID 171323929
9-ethyl-6-(4-phenylpiperazin-1-yl)purine
CID 155980574
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
2-[3-(difluoromethyl)azetidin-1-yl]-5-methoxy-1,3-benzothiazole
CID 171326826
7-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 163345037
2-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-1,3-benzothiazole
CID 163349331
2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941357
6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 5205722
1-[4-(5-methoxy-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 171336024

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole?
The IUPAC name of 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole (CID 155981248) is 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole is CCn1cnc2c(N3CCN(c4nc5cc(OC)ccc5s4)CC3)ncnc21.
What is the InChIKey of 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole?
The InChIKey is FTHNEIVJQJHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-3-24-12-22-16-17(24)20-11-21-18(16)25-6-8-26(9-7-25)19-23-14-10-13(27-2)4-5-15(14)28-19/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole?
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole has a molecular weight of 395.49 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 155981248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).