2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole

C22H19FN4S — CID 155555581

IUPAC2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole
SMILESFc1cccc2c1C(C1CCN(c3nc4ccccc4s3)CC1)n1cncc1-2
InChIInChI=1S/C22H19FN4S/c23-16-5-3-4-15-18-12-24-13-27(18)21(20(15)16)14-8-10-26(11-9-14)22-25-17-6-1-2-7-19(17)28-22/h1-7,12-14,21H,8-11H2
InChIKeyCASAHZSMBXHXQI-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.12
Rot. Bonds2

About 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole

2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole (PubChem CID 155555581) has the molecular formula C22H19FN4S and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole
PubChem CID155555581
Molecular FormulaC22H19FN4S
Molecular Weight390.49 g/mol
Exact Mass390.13
IUPAC Name2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole
SMILESFc1cccc2c1C(C1CCN(c3nc4ccccc4s3)CC1)n1cncc1-2
InChIInChI=1S/C22H19FN4S/c23-16-5-3-4-15-18-12-24-13-27(18)21(20(15)16)14-8-10-26(11-9-14)22-25-17-6-1-2-7-19(17)28-22/h1-7,12-14,21H,8-11H2
InChIKeyCASAHZSMBXHXQI-UHFFFAOYSA-N
XLogP5.12
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole (CID 155555581) is 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole is Fc1cccc2c1C(C1CCN(c3nc4ccccc4s3)CC1)n1cncc1-2.
What is the InChIKey of 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole?
The InChIKey is CASAHZSMBXHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4S/c23-16-5-3-4-15-18-12-24-13-27(18)21(20(15)16)14-8-10-26(11-9-14)22-25-17-6-1-2-7-19(17)28-22/h1-7,12-14,21H,8-11H2.
What are the key properties of 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole?
2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole has a molecular weight of 390.49 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)piperidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 155555581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).