6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine

C22H18F3N3O2S — CID 118707110

IUPAC6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine
SMILESCOc1cc(NCc2nccs2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O2S/c1-13-6-7-27-20-16(28-12-18-26-8-9-31-18)11-17(29-2)21(19(13)20)30-15-5-3-4-14(10-15)22(23,24)25/h3-11,28H,12H2,1-2H3
InChIKeyPQKBRIPEOZWUNM-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.43
Rot. Bonds6

About 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine

6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine (PubChem CID 118707110) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine.

Molecular Properties

Compound Name6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine
PubChem CID118707110
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine
SMILESCOc1cc(NCc2nccs2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O2S/c1-13-6-7-27-20-16(28-12-18-26-8-9-31-18)11-17(29-2)21(19(13)20)30-15-5-3-4-14(10-15)22(23,24)25/h3-11,28H,12H2,1-2H3
InChIKeyPQKBRIPEOZWUNM-UHFFFAOYSA-N
XLogP6.43
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
The IUPAC name of 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine (CID 118707110) is 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine.
What is the SMILES notation for 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
The canonical SMILES for 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine is COc1cc(NCc2nccs2)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
The InChIKey is PQKBRIPEOZWUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-13-6-7-27-20-16(28-12-18-26-8-9-31-18)11-17(29-2)21(19(13)20)30-15-5-3-4-14(10-15)22(23,24)25/h3-11,28H,12H2,1-2H3.
What are the key properties of 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine?
6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine has a molecular weight of 445.47 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine is sourced from PubChem (CID 118707110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).