1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate

C21H20F3N3O4S — CID 14140560

IUPAC1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate
SMILESCCCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C21H20F3N3O4S/c1-3-6-14(28)31-13(4-2)17-15(19(30)27-20-25-9-10-32-20)18(29)11-7-5-8-12(16(11)26-17)21(22,23)24/h5,7-10,13H,3-4,6H2,1-2H3,(H,26,29)(H,25,27,30)
InChIKeyMTQQJHLHXICVDS-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.05
Rot. Bonds7

About 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate (PubChem CID 14140560) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate.

Molecular Properties

Compound Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate
PubChem CID14140560
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate
SMILESCCCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C21H20F3N3O4S/c1-3-6-14(28)31-13(4-2)17-15(19(30)27-20-25-9-10-32-20)18(29)11-7-5-8-12(16(11)26-17)21(22,23)24/h5,7-10,13H,3-4,6H2,1-2H3,(H,26,29)(H,25,27,30)
InChIKeyMTQQJHLHXICVDS-UHFFFAOYSA-N
XLogP5.05
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate?
The IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate (CID 14140560) is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate.
What is the SMILES notation for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate?
The canonical SMILES for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate is CCCC(=O)OC(CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate?
The InChIKey is MTQQJHLHXICVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-3-6-14(28)31-13(4-2)17-15(19(30)27-20-25-9-10-32-20)18(29)11-7-5-8-12(16(11)26-17)21(22,23)24/h5,7-10,13H,3-4,6H2,1-2H3,(H,26,29)(H,25,27,30).
What are the key properties of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate?
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate has a molecular weight of 467.47 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate is sourced from PubChem (CID 14140560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).