6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine

C27H24FN3O3S — CID 91102546

IUPAC6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
SMILESCOc1cc2nccc(Oc3cc4sc(NCCc5ccccc5)nc4cc3CF)c2cc1OC
InChIInChI=1S/C27H24FN3O3S/c1-32-24-13-19-20(14-25(24)33-2)29-11-9-22(19)34-23-15-26-21(12-18(23)16-28)31-27(35-26)30-10-8-17-6-4-3-5-7-17/h3-7,9,11-15H,8,10,16H2,1-2H3,(H,30,31)
InChIKeyHJCPXXOQXXLTFY-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.78
Rot. Bonds9

About 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine

6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine (PubChem CID 91102546) has the molecular formula C27H24FN3O3S and a molecular weight of 489.57 g/mol. Its IUPAC name is 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
PubChem CID91102546
Molecular FormulaC27H24FN3O3S
Molecular Weight489.57 g/mol
Exact Mass489.15
IUPAC Name6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
SMILESCOc1cc2nccc(Oc3cc4sc(NCCc5ccccc5)nc4cc3CF)c2cc1OC
InChIInChI=1S/C27H24FN3O3S/c1-32-24-13-19-20(14-25(24)33-2)29-11-9-22(19)34-23-15-26-21(12-18(23)16-28)31-27(35-26)30-10-8-17-6-4-3-5-7-17/h3-7,9,11-15H,8,10,16H2,1-2H3,(H,30,31)
InChIKeyHJCPXXOQXXLTFY-UHFFFAOYSA-N
XLogP6.78
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 11397684
5-methoxy-2-(2-phenylethylamino)-1,3-benzothiazole-6-carboxylic acid
CID 82548344
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-fluoro-1,3-benzothiazol-2-amine;N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-5-fluoro-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 160764690
4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 11271621
4-[[2-[[3-(1-fluoro-1-phosphanylethyl)phenyl]methylamino]-5-phosphanyl-1,3-benzothiazol-6-yl]oxy]-6-methoxyquinolin-7-ol
CID 167073272
1-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-3-(2-phenylethyl)urea
CID 11626442
N-(2-phenylethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazol-2-amine
CID 82548504
5-fluoro-N-[2-(2-methoxyphenyl)ethyl]-1,3-benzothiazol-2-amine
CID 106262047
azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoline
CID 67265211
4,7-dimethoxy-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82549487
methyl 2-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxybenzoate
CID 175032455
N-cyclohexyl-6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-amine
CID 89325887

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine (CID 91102546) is 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine is COc1cc2nccc(Oc3cc4sc(NCCc5ccccc5)nc4cc3CF)c2cc1OC.
What is the InChIKey of 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
The InChIKey is HJCPXXOQXXLTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3S/c1-32-24-13-19-20(14-25(24)33-2)29-11-9-22(19)34-23-15-26-21(12-18(23)16-28)31-27(35-26)30-10-8-17-6-4-3-5-7-17/h3-7,9,11-15H,8,10,16H2,1-2H3,(H,30,31).
What are the key properties of 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine?
6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine has a molecular weight of 489.57 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxyquinolin-4-yl)oxy-5-(fluoromethyl)-N-(2-phenylethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 91102546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).