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

C23H17F3N4O4S — CID 14140565

IUPAC1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C23H17F3N4O4S/c1-2-15(34-21(33)12-5-4-8-27-11-12)18-16(20(32)30-22-28-9-10-35-22)19(31)13-6-3-7-14(17(13)29-18)23(24,25)26/h3-11,15H,2H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyBWMWUEBXRXZHBR-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.96
Rot. Bonds6

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

1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate (PubChem CID 14140565) has the molecular formula C23H17F3N4O4S and a molecular weight of 502.47 g/mol. Its IUPAC name is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate.

Molecular Properties

Compound Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate
PubChem CID14140565
Molecular FormulaC23H17F3N4O4S
Molecular Weight502.47 g/mol
Exact Mass502.09
IUPAC Name1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate
SMILESCCC(OC(=O)c1cccnc1)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C23H17F3N4O4S/c1-2-15(34-21(33)12-5-4-8-27-11-12)18-16(20(32)30-22-28-9-10-35-22)19(31)13-6-3-7-14(17(13)29-18)23(24,25)26/h3-11,15H,2H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyBWMWUEBXRXZHBR-UHFFFAOYSA-N
XLogP4.96
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Propionic acid 1-[4-hydroxy-3-(thiazol-2-ylcarbamoyl)-8-trifluoromethyl-quinolin-2-yl]-propyl ester
CID 10411590
4-hydroxy-2-methoxymethyl-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline-carboxamide
CID 13277153
2-[hydroxy(phenyl)methyl]-4-oxo-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 13423095
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl acetate
CID 13655614
2-(1-acetyloxy-2-methylpropyl)-4-hydroxy-N-(2-thiazolyl)-8-trifluoromethyl-3-quinoline carboxamide
CID 13655615
[2-methyl-1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl] propanoate
CID 13655616
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl butanoate
CID 14140560
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl 2,2-dimethylpropanoate
CID 14140561
2-[1-(benzoyloxy)-propyl]-4-hydroxy-N-(2-thiazolyl)-8-(trifluoromethyl)-3-quinoline carboxamide
CID 14140564
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl dodecanoate
CID 14140562
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl (E)-3-phenylprop-2-enoate
CID 14140563
ethyl 4-[[2-[(Z)-1-(2-fluorophenyl)-3-[4-methyl-2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]-3-oxoprop-1-enyl]sulfanylacetyl]amino]benzoate
CID 177377069

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 pyridine-3-carboxylate?
The IUPAC name of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate (CID 14140565) is 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate.
What is the SMILES notation for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate?
The canonical SMILES for 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate is CCC(OC(=O)c1cccnc1)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 pyridine-3-carboxylate?
The InChIKey is BWMWUEBXRXZHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O4S/c1-2-15(34-21(33)12-5-4-8-27-11-12)18-16(20(32)30-22-28-9-10-35-22)19(31)13-6-3-7-14(17(13)29-18)23(24,25)26/h3-11,15H,2H2,1H3,(H,29,31)(H,28,30,32).
What are the key properties of 1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate?
1-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]propyl pyridine-3-carboxylate has a molecular weight of 502.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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 pyridine-3-carboxylate is sourced from PubChem (CID 14140565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).