N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine

C20H15F3N4OS — CID 67890765

IUPACN-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(Oc2nc(CCNc3ncnc4ccccc34)cs2)c1
InChIInChI=1S/C20H15F3N4OS/c21-20(22,23)13-4-3-5-15(10-13)28-19-27-14(11-29-19)8-9-24-18-16-6-1-2-7-17(16)25-12-26-18/h1-7,10-12H,8-9H2,(H,24,25,26)
InChIKeyJLOATUMAOAUEHZ-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.55
Rot. Bonds6

About N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine

N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine (PubChem CID 67890765) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine
PubChem CID67890765
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC NameN-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine
SMILESFC(F)(F)c1cccc(Oc2nc(CCNc3ncnc4ccccc34)cs2)c1
InChIInChI=1S/C20H15F3N4OS/c21-20(22,23)13-4-3-5-15(10-13)28-19-27-14(11-29-19)8-9-24-18-16-6-1-2-7-17(16)25-12-26-18/h1-7,10-12H,8-9H2,(H,24,25,26)
InChIKeyJLOATUMAOAUEHZ-UHFFFAOYSA-N
XLogP5.55
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine?
The IUPAC name of N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine (CID 67890765) is N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine is FC(F)(F)c1cccc(Oc2nc(CCNc3ncnc4ccccc34)cs2)c1.
What is the InChIKey of N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine?
The InChIKey is JLOATUMAOAUEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c21-20(22,23)13-4-3-5-15(10-13)28-19-27-14(11-29-19)8-9-24-18-16-6-1-2-7-17(16)25-12-26-18/h1-7,10-12H,8-9H2,(H,24,25,26).
What are the key properties of N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine?
N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine has a molecular weight of 416.43 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 67890765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).