[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid

C20H18F3N3O4S — CID 155842614

IUPAC[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C2COCCN2C(=O)c2ccc3ccccc3n2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2S.C2HF3O2/c1-12-19-16(11-24-12)17-10-23-9-8-21(17)18(22)15-7-6-13-4-2-3-5-14(13)20-15;3-2(4,5)1(6)7/h2-7,11,17H,8-10H2,1H3;(H,6,7)
InChIKeyOHLPLABIPYSAIJ-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.85
Rot. Bonds2

About [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid

[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155842614) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155842614
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(C2COCCN2C(=O)c2ccc3ccccc3n2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N3O2S.C2HF3O2/c1-12-19-16(11-24-12)17-10-23-9-8-21(17)18(22)15-7-6-13-4-2-3-5-14(13)20-15;3-2(4,5)1(6)7/h2-7,11,17H,8-10H2,1H3;(H,6,7)
InChIKeyOHLPLABIPYSAIJ-UHFFFAOYSA-N
XLogP3.85
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6-methyl-2-pyridinyl)methyl]-3-(2-methyl-1,3-thiazol-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155844122
3-(2-methyl-1,3-thiazol-4-yl)-4-pyrimidin-2-ylmorpholine;2,2,2-trifluoroacetic acid
CID 155846689
[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-4-ylmethanone
CID 131659440
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 97485782
furan-3-yl-[(3S)-3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 97484452
[(3S)-3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-6-ylmethanone
CID 97486089
(1-methylindol-3-yl)-[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 131653318
(1-methylpyrazol-4-yl)-[(3R)-3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 97485259
cyclopenten-1-yl-[(3S)-3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 97485709
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848742
1-[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-2-pyridin-2-ylethanone
CID 131657943
1-[(3R)-3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-2-thiophen-3-ylethanone
CID 97485469

Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155842614) is [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cc1nc(C2COCCN2C(=O)c2ccc3ccccc3n2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is OHLPLABIPYSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S.C2HF3O2/c1-12-19-16(11-24-12)17-10-23-9-8-21(17)18(22)15-7-6-13-4-2-3-5-14(13)20-15;3-2(4,5)1(6)7/h2-7,11,17H,8-10H2,1H3;(H,6,7).
What are the key properties of [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 453.44 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]-quinolin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).