(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide

C32H34F3N5O2S — CID 162586417

IUPAC(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide
SMILESC=CC(F)(F)c1ccc(NC(=O)C(NCCN2CCSCC2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c(F)c1
InChIInChI=1S/C32H34F3N5O2S/c1-2-32(34,35)24-12-13-27(25(33)21-24)39-31(42)30(37-15-16-40-17-19-43-20-18-40)23-10-7-22(8-11-23)9-14-29(41)38-28-6-4-3-5-26(28)36/h2-14,21,30,37H,1,15-20,36H2,(H,38,41)(H,39,42)/b14-9+
InChIKeyYITLQIYROPLUGJ-NTEUORMPSA-N
MW609.72 g/mol
LogP5.66
Rot. Bonds12

About (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide (PubChem CID 162586417) has the molecular formula C32H34F3N5O2S and a molecular weight of 609.72 g/mol. Its IUPAC name is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide
PubChem CID162586417
Molecular FormulaC32H34F3N5O2S
Molecular Weight609.72 g/mol
Exact Mass609.24
IUPAC Name(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide
SMILESC=CC(F)(F)c1ccc(NC(=O)C(NCCN2CCSCC2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c(F)c1
InChIInChI=1S/C32H34F3N5O2S/c1-2-32(34,35)24-12-13-27(25(33)21-24)39-31(42)30(37-15-16-40-17-19-43-20-18-40)23-10-7-22(8-11-23)9-14-29(41)38-28-6-4-3-5-26(28)36/h2-14,21,30,37H,1,15-20,36H2,(H,38,41)(H,39,42)/b14-9+
InChIKeyYITLQIYROPLUGJ-NTEUORMPSA-N
XLogP5.66
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 70256831
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroethyl)-3-fluoroanilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 70256832
(E)-N-(2-aminophenyl)-3-[4-[1-(3-morpholin-4-ylpropylamino)-2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]phenyl]prop-2-enamide
CID 53324670
N-(2-aminophenyl)-3-[4-[2-(4-cyclopropylanilino)-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 68513607
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(4-cyclopropylphenyl)anilino]-2-oxo-1-(2-piperidin-1-ylethylamino)ethyl]phenyl]prop-2-enamide
CID 53326925
N-(2-aminophenyl)-3-[4-[1-(2-hydroxyethylamino)-2-oxo-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]phenyl]prop-2-enamide
CID 68511102
(E)-N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-(3-methylmorpholin-4-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 89030875
3-[4-[1-(2-acetamidoethylamino)-2-(4-chloroanilino)-2-oxoethyl]phenyl]-N-(2-aminophenyl)prop-2-enamide
CID 68509813
(E)-N-(2-aminophenyl)-3-[4-[2-[3-chloro-4-(trifluoromethyl)anilino]-1-[2-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 89030882
N-(2-aminophenyl)-3-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68509216
N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 91458316
(E)-N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68504991

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide (CID 162586417) is (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide is C=CC(F)(F)c1ccc(NC(=O)C(NCCN2CCSCC2)c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)c(F)c1.
What is the InChIKey of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?
The InChIKey is YITLQIYROPLUGJ-NTEUORMPSA-N. The full InChI is InChI=1S/C32H34F3N5O2S/c1-2-32(34,35)24-12-13-27(25(33)21-24)39-31(42)30(37-15-16-40-17-19-43-20-18-40)23-10-7-22(8-11-23)9-14-29(41)38-28-6-4-3-5-26(28)36/h2-14,21,30,37H,1,15-20,36H2,(H,38,41)(H,39,42)/b14-9+.
What are the key properties of (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide?
(E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide has a molecular weight of 609.72 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-aminophenyl)-3-[4-[2-[4-(1,1-difluoroprop-2-enyl)-2-fluoroanilino]-2-oxo-1-(2-thiomorpholin-4-ylethylamino)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 162586417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).