4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

C19H20F3N3O2S — CID 112796945

IUPAC4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCCN(Cc1cccs1)C(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H20F3N3O2S/c1-3-24(10-14-5-4-8-28-14)12(2)18(27)25-11-17(26)23-15-9-13(19(20,21)22)6-7-16(15)25/h4-9,12H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyRNZQJOJZEJJNPS-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.96
Rot. Bonds5

About 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one

4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (PubChem CID 112796945) has the molecular formula C19H20F3N3O2S and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
PubChem CID112796945
Molecular FormulaC19H20F3N3O2S
Molecular Weight411.45 g/mol
Exact Mass411.12
IUPAC Name4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
SMILESCCN(Cc1cccs1)C(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H20F3N3O2S/c1-3-24(10-14-5-4-8-28-14)12(2)18(27)25-11-17(26)23-15-9-13(19(20,21)22)6-7-16(15)25/h4-9,12H,3,10-11H2,1-2H3,(H,23,26)
InChIKeyRNZQJOJZEJJNPS-UHFFFAOYSA-N
XLogP3.96
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17394029
3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
CID 119911883
4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 55412810
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
4-[2-(1,3-thiazol-2-ylsulfanyl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51124557
4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 39983125
4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 60594286
4-[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8718340
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 46561433
N-ethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 32582532
4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
CID 119920329

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one (CID 112796945) is 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is CCN(Cc1cccs1)C(C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
The InChIKey is RNZQJOJZEJJNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O2S/c1-3-24(10-14-5-4-8-28-14)12(2)18(27)25-11-17(26)23-15-9-13(19(20,21)22)6-7-16(15)25/h4-9,12H,3,10-11H2,1-2H3,(H,23,26).
What are the key properties of 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one?
4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one has a molecular weight of 411.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 112796945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).