(E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide

C23H18F3N3O3S — CID 143664902

IUPAC(E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1csc(CC2Oc3ccccc3NC2=O)c1)NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)20-7-5-15(11-27-20)12-28-21(30)8-6-14-9-16(33-13-14)10-19-22(31)29-17-3-1-2-4-18(17)32-19/h1-9,11,13,19H,10,12H2,(H,28,30)(H,29,31)/b8-6+
InChIKeyXGRPAEHVOVFVBT-SOFGYWHQSA-N
MW473.48 g/mol
LogP4.43
Rot. Bonds6

About (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide

(E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide (PubChem CID 143664902) has the molecular formula C23H18F3N3O3S and a molecular weight of 473.48 g/mol. Its IUPAC name is (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide
PubChem CID143664902
Molecular FormulaC23H18F3N3O3S
Molecular Weight473.48 g/mol
Exact Mass473.10
IUPAC Name(E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1csc(CC2Oc3ccccc3NC2=O)c1)NCc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C23H18F3N3O3S/c24-23(25,26)20-7-5-15(11-27-20)12-28-21(30)8-6-14-9-16(33-13-14)10-19-22(31)29-17-3-1-2-4-18(17)32-19/h1-9,11,13,19H,10,12H2,(H,28,30)(H,29,31)/b8-6+
InChIKeyXGRPAEHVOVFVBT-SOFGYWHQSA-N
XLogP4.43
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

N-(2-quinolin-8-yloxyethyl)thiophene-2-carboxamide
CID 1811238
N-hydroxy-5-(5-((2-phenoxyethylamino)methyl)pyridin-2-yl)thiophene-2-carboxamide
CID 11696355
2-quinolin-8-yloxy-N-(thiophen-2-ylmethyl)acetamide
CID 2094807
(E)-3-(5-((Z)-4-Methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidenemethyl)thiophen-2-yl)-N-(pyridin-3-ylmethyl)acrylamide
CID 24783392
(E)-3-(3-((Z)-4-Methyl-3-oxo-3,4-dihydrobenzo[b][1,4]oxazin-2-ylidenemethyl)thiophen-2-yl)-N-(pyridin-4-ylmethyl)acrylamide
CID 25027538
(E)-3-[5-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 44564257
2-(2-fluorophenoxy)-N-{[2-(thiophen-3-yl)pyridin-4-yl]methyl}acetamide
CID 91625622
N-{[2-(thiophen-2-yl)pyridin-3-yl]methyl}-3-(trifluoromethoxy)benzamide
CID 91625818
N-{[2-(thiophen-3-yl)pyridin-3-yl]methyl}-3-(trifluoromethoxy)benzamide
CID 91630248
2-(4-fluorophenoxy)-N-{[2-(thiophen-2-yl)pyridin-4-yl]methyl}acetamide
CID 91630325
3-methyl-3-(pyridin-3-yloxymethyl)-N-(thiophen-2-ylmethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134808909
N-(2-Methoxyphenyl)-2-(thiophen-3-YL)pyridine-4-carboxamide
CID 53119771

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide (CID 143664902) is (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide is O=C(/C=C/c1csc(CC2Oc3ccccc3NC2=O)c1)NCc1ccc(C(F)(F)F)nc1.
What is the InChIKey of (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide?
The InChIKey is XGRPAEHVOVFVBT-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H18F3N3O3S/c24-23(25,26)20-7-5-15(11-27-20)12-28-21(30)8-6-14-9-16(33-13-14)10-19-22(31)29-17-3-1-2-4-18(17)32-19/h1-9,11,13,19H,10,12H2,(H,28,30)(H,29,31)/b8-6+.
What are the key properties of (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide?
(E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide has a molecular weight of 473.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]thiophen-3-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 143664902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).