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

C18H18FN7S — CID 155981223

IUPAC2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
SMILESCCn1cnc2c(N3CCN(c4nc5ccc(F)cc5s4)CC3)ncnc21
InChIInChI=1S/C18H18FN7S/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
InChIKeyHOZWAKKMECDRPK-UHFFFAOYSA-N
MW383.46 g/mol
LogP2.92
Rot. Bonds3

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

2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole (PubChem CID 155981223) has the molecular formula C18H18FN7S and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
PubChem CID155981223
Molecular FormulaC18H18FN7S
Molecular Weight383.46 g/mol
Exact Mass383.13
IUPAC Name2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
SMILESCCn1cnc2c(N3CCN(c4nc5ccc(F)cc5s4)CC3)ncnc21
InChIInChI=1S/C18H18FN7S/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
InChIKeyHOZWAKKMECDRPK-UHFFFAOYSA-N
XLogP2.92
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
The IUPAC name of 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole (CID 155981223) is 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole is CCn1cnc2c(N3CCN(c4nc5ccc(F)cc5s4)CC3)ncnc21.
What is the InChIKey of 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
The InChIKey is HOZWAKKMECDRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7S/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 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole?
2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole has a molecular weight of 383.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-ethylpurin-6-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole is sourced from PubChem (CID 155981223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).