6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole

C23H22FN3OS — CID 141329474

IUPAC6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCC(COc4ccccc4N4C=CC=CC4)C3)sc2c1
InChIInChI=1S/C23H22FN3OS/c24-18-8-9-19-22(14-18)29-23(25-19)27-13-10-17(15-27)16-28-21-7-3-2-6-20(21)26-11-4-1-5-12-26/h1-9,11,14,17H,10,12-13,15-16H2
InChIKeyQAZQINPYRCSLPE-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.23
Rot. Bonds5

About 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole

6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole (PubChem CID 141329474) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole
PubChem CID141329474
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole
SMILESFc1ccc2nc(N3CCC(COc4ccccc4N4C=CC=CC4)C3)sc2c1
InChIInChI=1S/C23H22FN3OS/c24-18-8-9-19-22(14-18)29-23(25-19)27-13-10-17(15-27)16-28-21-7-3-2-6-20(21)26-11-4-1-5-12-26/h1-9,11,14,17H,10,12-13,15-16H2
InChIKeyQAZQINPYRCSLPE-UHFFFAOYSA-N
XLogP5.23
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole with MolForge

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Related Compounds

6-fluoro-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171705365
N-[2-[[1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methoxy]phenyl]pyridine-2-sulfonamide
CID 67607830
6-fluoro-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083473
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305
N-cyclopropyl-1-(6-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 166602759
4,6-difluoro-2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941619
1-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 90609784
4-methoxy-2-[3-(pyridin-4-yloxymethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 171705378
2-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941572
2-cyclopropyl-5-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-1,3,4-oxadiazole
CID 155975029
3,4-dihydro-2H-quinolin-1-yl-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609763
[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90609863

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole (CID 141329474) is 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole is Fc1ccc2nc(N3CCC(COc4ccccc4N4C=CC=CC4)C3)sc2c1.
What is the InChIKey of 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole?
The InChIKey is QAZQINPYRCSLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c24-18-8-9-19-22(14-18)29-23(25-19)27-13-10-17(15-27)16-28-21-7-3-2-6-20(21)26-11-4-1-5-12-26/h1-9,11,14,17H,10,12-13,15-16H2.
What are the key properties of 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole?
6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole has a molecular weight of 407.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[3-[[2-(2H-pyridin-1-yl)phenoxy]methyl]pyrrolidin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 141329474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).