N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

C25H21F3N4O2S — CID 89033948

IUPACN-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ncc(CN2CCOCC2)s1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)18-5-1-4-17(13-18)20-6-2-3-16-7-8-21(30-22(16)20)23(33)31-24-29-14-19(35-24)15-32-9-11-34-12-10-32/h1-8,13-14H,9-12,15H2,(H,29,31,33)
InChIKeyLFEYCIJNJWVHPY-UHFFFAOYSA-N
MW498.53 g/mol
LogP5.46
Rot. Bonds5

About N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide

N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (PubChem CID 89033948) has the molecular formula C25H21F3N4O2S and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
PubChem CID89033948
Molecular FormulaC25H21F3N4O2S
Molecular Weight498.53 g/mol
Exact Mass498.13
IUPAC NameN-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1ncc(CN2CCOCC2)s1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C25H21F3N4O2S/c26-25(27,28)18-5-1-4-17(13-18)20-6-2-3-16-7-8-21(30-22(16)20)23(33)31-24-29-14-19(35-24)15-32-9-11-34-12-10-32/h1-8,13-14H,9-12,15H2,(H,29,31,33)
InChIKeyLFEYCIJNJWVHPY-UHFFFAOYSA-N
XLogP5.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The IUPAC name of N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide (CID 89033948) is N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is O=C(Nc1ncc(CN2CCOCC2)s1)c1ccc2cccc(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
The InChIKey is LFEYCIJNJWVHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2S/c26-25(27,28)18-5-1-4-17(13-18)20-6-2-3-16-7-8-21(30-22(16)20)23(33)31-24-29-14-19(35-24)15-32-9-11-34-12-10-32/h1-8,13-14H,9-12,15H2,(H,29,31,33).
What are the key properties of N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide?
N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-8-[3-(trifluoromethyl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 89033948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).