1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

C22H21FN4O2S — CID 26349814

IUPAC1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
SMILESCSc1ccc2cc(CNCc3nonc3C)c(OCc3ccccc3F)nc2c1
InChIInChI=1S/C22H21FN4O2S/c1-14-21(27-29-26-14)12-24-11-17-9-15-7-8-18(30-2)10-20(15)25-22(17)28-13-16-5-3-4-6-19(16)23/h3-10,24H,11-13H2,1-2H3
InChIKeyBEESITDZHHFKPW-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.66
Rot. Bonds8

About 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine (PubChem CID 26349814) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
PubChem CID26349814
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine
SMILESCSc1ccc2cc(CNCc3nonc3C)c(OCc3ccccc3F)nc2c1
InChIInChI=1S/C22H21FN4O2S/c1-14-21(27-29-26-14)12-24-11-17-9-15-7-8-18(30-2)10-20(15)25-22(17)28-13-16-5-3-4-6-19(16)23/h3-10,24H,11-13H2,1-2H3
InChIKeyBEESITDZHHFKPW-UHFFFAOYSA-N
XLogP4.66
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine (CID 26349814) is 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine is CSc1ccc2cc(CNCc3nonc3C)c(OCc3ccccc3F)nc2c1.
What is the InChIKey of 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
The InChIKey is BEESITDZHHFKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-14-21(27-29-26-14)12-24-11-17-9-15-7-8-18(30-2)10-20(15)25-22(17)28-13-16-5-3-4-6-19(16)23/h3-10,24H,11-13H2,1-2H3.
What are the key properties of 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine?
1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine has a molecular weight of 424.50 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-fluorophenyl)methoxy]-7-methylsulfanylquinolin-3-yl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine is sourced from PubChem (CID 26349814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).