3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

C21H18FN3OS — CID 165144039

IUPAC3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc2cnccc2c1CNC1CC(Oc2nc3ccccc3s2)C1
InChIInChI=1S/C21H18FN3OS/c22-18-6-5-13-11-23-8-7-16(13)17(18)12-24-14-9-15(10-14)26-21-25-19-3-1-2-4-20(19)27-21/h1-8,11,14-15,24H,9-10,12H2
InChIKeyMQUDMYKQYQJIQO-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.68
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 165144039) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
PubChem CID165144039
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc2cnccc2c1CNC1CC(Oc2nc3ccccc3s2)C1
InChIInChI=1S/C21H18FN3OS/c22-18-6-5-13-11-23-8-7-16(13)17(18)12-24-14-9-15(10-14)26-21-25-19-3-1-2-4-20(19)27-21/h1-8,11,14-15,24H,9-10,12H2
InChIKeyMQUDMYKQYQJIQO-UHFFFAOYSA-N
XLogP4.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine with MolForge

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Related Compounds

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167678955
3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 175786330
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144194
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
CID 138676550
trans-(1R,2R)-N-[(6-fluoroisoquinolin-5-yl)methyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]sulfanylcyclobutan-1-amine
CID 165144131
N-(isoquinolin-5-ylmethyl)-3-methoxycyclopentan-1-amine
CID 103081674
2-(3-fluoro-4-pyridinyl)-1,3-benzothiazole
CID 118450393
2-(3-methyl-4-propan-2-ylcyclohexyl)oxy-1,3-benzothiazole
CID 70466248

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (CID 165144039) is 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is Fc1ccc2cnccc2c1CNC1CC(Oc2nc3ccccc3s2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The InChIKey is MQUDMYKQYQJIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c22-18-6-5-13-11-23-8-7-16(13)17(18)12-24-14-9-15(10-14)26-21-25-19-3-1-2-4-20(19)27-21/h1-8,11,14-15,24H,9-10,12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine has a molecular weight of 379.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yloxy)-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 165144039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).