4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

C20H19F3N4O3S — CID 14140575

IUPAC4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCC(=O)N[C@@H](CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C20H19F3N4O3S/c1-3-12(25-13(28)4-2)16-14(18(30)27-19-24-8-9-31-19)17(29)10-6-5-7-11(15(10)26-16)20(21,22)23/h5-9,12H,3-4H2,1-2H3,(H,25,28)(H,26,29)(H,24,27,30)/t12-/m0/s1
InChIKeyFLKLCVZAZBAKOJ-LBPRGKRZSA-N
MW452.46 g/mol
LogP4.23
Rot. Bonds6

About 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide

4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (PubChem CID 14140575) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
PubChem CID14140575
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
SMILESCCC(=O)N[C@@H](CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1
InChIInChI=1S/C20H19F3N4O3S/c1-3-12(25-13(28)4-2)16-14(18(30)27-19-24-8-9-31-19)17(29)10-6-5-7-11(15(10)26-16)20(21,22)23/h5-9,12H,3-4H2,1-2H3,(H,25,28)(H,26,29)(H,24,27,30)/t12-/m0/s1
InChIKeyFLKLCVZAZBAKOJ-LBPRGKRZSA-N
XLogP4.23
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-5-(methylcarbamoyl)phenyl)-2-(((1R)-1-methylpropyl)amino)-1,3-thiazole-5-carboxamide
CID 11427975
Benzamide, 4-[(3,3-dimethyl-1-oxobutyl)amino]-3,5-difluoro-N-2-thiazolyl-
CID 16122818
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829002
2-[8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829038
2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829043
2-[5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829044
4-butyrylamino-N-thiazol-2-ylbenzamide
CID 883547
4-(3-methylbutyrylamino)-N-thiazol-2-ylbenzamide
CID 3463042
2-(isopropylamino)-N-(2-methyl-5-(methylcarbamoyl)phenyl)thiazole-5-carboxamide
CID 11256035
4-(3,3-Dimethyl-butyrylamino)-3-methyl-n-thiazol-2-yl-benzamide
CID 11313543
4-(3,3-Dimethyl-butyrylamino)-3-fluoro-n-thiazol-2-yl-benzamide
CID 11382077
4-(3,3-dimethylbutyrylamino)-N-thiazol-2-yl-benzamide
CID 11771503

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The IUPAC name of 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide (CID 14140575) is 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is CCC(=O)N[C@@H](CC)c1[nH]c2c(C(F)(F)F)cccc2c(=O)c1C(=O)Nc1nccs1.
What is the InChIKey of 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
The InChIKey is FLKLCVZAZBAKOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-3-12(25-13(28)4-2)16-14(18(30)27-19-24-8-9-31-19)17(29)10-6-5-7-11(15(10)26-16)20(21,22)23/h5-9,12H,3-4H2,1-2H3,(H,25,28)(H,26,29)(H,24,27,30)/t12-/m0/s1.
What are the key properties of 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide?
4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[(1S)-1-(propanoylamino)propyl]-N-(1,3-thiazol-2-yl)-8-(trifluoromethyl)-1H-quinoline-3-carboxamide is sourced from PubChem (CID 14140575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).