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

C18H18BrN7S — CID 155981269

IUPAC6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCn1cnc2c(N3CCN(c4nc5ccc(Br)cc5s4)CC3)ncnc21
InChIInChI=1S/C18H18BrN7S/c1-2-24-11-22-15-16(24)20-10-21-17(15)25-5-7-26(8-6-25)18-23-13-4-3-12(19)9-14(13)27-18/h3-4,9-11H,2,5-8H2,1H3
InChIKeyYOXMZZRSXIRMRB-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.55
Rot. Bonds3

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

6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 155981269) has the molecular formula C18H18BrN7S and a molecular weight of 444.36 g/mol. Its IUPAC name is 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole
PubChem CID155981269
Molecular FormulaC18H18BrN7S
Molecular Weight444.36 g/mol
Exact Mass443.05
IUPAC Name6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole
SMILESCCn1cnc2c(N3CCN(c4nc5ccc(Br)cc5s4)CC3)ncnc21
InChIInChI=1S/C18H18BrN7S/c1-2-24-11-22-15-16(24)20-10-21-17(15)25-5-7-26(8-6-25)18-23-13-4-3-12(19)9-14(13)27-18/h3-4,9-11H,2,5-8H2,1H3
InChIKeyYOXMZZRSXIRMRB-UHFFFAOYSA-N
XLogP3.55
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 155981223
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-5-methoxy-1,3-benzothiazole
CID 155981248
9-ethyl-6-(4-phenylpiperazin-1-yl)purine
CID 155980574
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4-methyl-1,3-benzothiazole
CID 16941442
6-bromo-2-piperazin-1-yl-1,3-benzothiazole
CID 42281675
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-5-chloro-4-methyl-1,3-benzothiazole
CID 16941669
6-bromo-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083485
2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-4,6-difluoro-1,3-benzothiazole
CID 16941666
9-ethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purine
CID 166601592
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044530
1-(6-bromo-1,3-benzothiazol-2-yl)azetidin-3-ol
CID 66906067
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-methylimidazol-2-yl)methanone
CID 43983029

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole (CID 155981269) is 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole is CCn1cnc2c(N3CCN(c4nc5ccc(Br)cc5s4)CC3)ncnc21.
What is the InChIKey of 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is YOXMZZRSXIRMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7S/c1-2-24-11-22-15-16(24)20-10-21-17(15)25-5-7-26(8-6-25)18-23-13-4-3-12(19)9-14(13)27-18/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole?
6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 444.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 155981269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).