(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide

C23H19N3O3S — CID 25027538

IUPAC(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3ccncc3)s2)Oc2ccccc21
InChIInChI=1S/C23H19N3O3S/c1-26-19-4-2-3-5-20(19)29-21(23(26)28)14-18-7-6-17(30-18)8-9-22(27)25-15-16-10-12-24-13-11-16/h2-14H,15H2,1H3,(H,25,27)/b9-8+,21-14-
InChIKeyHVYNAGNDGYDQLT-ZQRGOCLVSA-N
MW417.49 g/mol
LogP3.87
Rot. Bonds5

About (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 25027538) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID25027538
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3ccncc3)s2)Oc2ccccc21
InChIInChI=1S/C23H19N3O3S/c1-26-19-4-2-3-5-20(19)29-21(23(26)28)14-18-7-6-17(30-18)8-9-22(27)25-15-16-10-12-24-13-11-16/h2-14H,15H2,1H3,(H,25,27)/b9-8+,21-14-
InChIKeyHVYNAGNDGYDQLT-ZQRGOCLVSA-N
XLogP3.87
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide with MolForge

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Related Compounds

2-(4-methylphenoxy)-N-pyridin-3-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67511214
2-(4-methylphenoxy)-N-pyridin-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 67512095
(E)-3-[4-(5-methoxythiophen-2-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 126568894
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
N-[2-[4-(2-methoxyphenyl)piperazino]-1-methyl-2-(2-thienyl)ethyl]nicotinamide
CID 16194545
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 16194558
(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
(3E,6E)-3-[(5-phenylmethoxy-2-pyridinyl)methylidene]-6-(thiophen-2-ylmethylidene)piperazine-2,5-dione
CID 5472000
4-[(2-methylpyridin-3-yl)oxy]-N-[2-(3-methyl-2-thienyl)ethyl]piperidine-4-carboxamide
CID 50975733
2-(2-fluorophenoxy)-N-{[2-(thiophen-3-yl)pyridin-4-yl]methyl}acetamide
CID 91625622
2-(4-fluorophenoxy)-N-{[2-(thiophen-2-yl)pyridin-4-yl]methyl}acetamide
CID 91630325

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 25027538) is (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is CN1C(=O)/C(=C/c2ccc(/C=C/C(=O)NCc3ccncc3)s2)Oc2ccccc21.
What is the InChIKey of (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is HVYNAGNDGYDQLT-ZQRGOCLVSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-26-19-4-2-3-5-20(19)29-21(23(26)28)14-18-7-6-17(30-18)8-9-22(27)25-15-16-10-12-24-13-11-16/h2-14H,15H2,1H3,(H,25,27)/b9-8+,21-14-.
What are the key properties of (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(Z)-(4-methyl-3-oxo-1,4-benzoxazin-2-ylidene)methyl]thiophen-2-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 25027538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).