1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one

C28H33F3N4O3S — CID 54436839

IUPAC1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3cccc(NCCN4CCOCC4)c3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H33F3N4O3S/c1-21(36)34-11-13-35(14-12-34)27(37)8-6-22-5-7-26(25(19-22)28(29,30)31)39-24-4-2-3-23(20-24)32-9-10-33-15-17-38-18-16-33/h2-8,19-20,32H,9-18H2,1H3
InChIKeyWLIBIXASXYDGLY-UHFFFAOYSA-N
MW562.66 g/mol
LogP4.30
Rot. Bonds8

About 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one

1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 54436839) has the molecular formula C28H33F3N4O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID54436839
Molecular FormulaC28H33F3N4O3S
Molecular Weight562.66 g/mol
Exact Mass562.22
IUPAC Name1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3cccc(NCCN4CCOCC4)c3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H33F3N4O3S/c1-21(36)34-11-13-35(14-12-34)27(37)8-6-22-5-7-26(25(19-22)28(29,30)31)39-24-4-2-3-23(20-24)32-9-10-33-15-17-38-18-16-33/h2-8,19-20,32H,9-18H2,1H3
InChIKeyWLIBIXASXYDGLY-UHFFFAOYSA-N
XLogP4.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 11026764
1-(4-acetylpiperazin-1-yl)-3-[4-(2-methylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 54161541
2-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylanilino]acetic acid
CID 59808236
1-morpholin-4-yl-3-[4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75050308
ethyl 4-[(E)-3-[4-[4-[(E)-3-(4-ethoxycarbonylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-(trifluoromethyl)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
CID 151225723
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[4-[3-(oxan-4-ylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 11606848
2,2-difluoro-N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 143132142
N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
CID 59006897
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[3-[(1-acetylpiperidin-4-yl)amino]phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 59006739
ethyl N-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]carbamate
CID 59006725
1-morpholin-4-yl-3-[4-[3-(pyridin-3-ylmethylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one
CID 72567342
1-butyl-3-[3-[4-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-2,3-bis(trifluoromethyl)phenyl]sulfanylphenyl]thiourea
CID 59006719

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 54436839) is 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one is CC(=O)N1CCN(C(=O)C=Cc2ccc(Sc3cccc(NCCN4CCOCC4)c3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is WLIBIXASXYDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O3S/c1-21(36)34-11-13-35(14-12-34)27(37)8-6-22-5-7-26(25(19-22)28(29,30)31)39-24-4-2-3-23(20-24)32-9-10-33-15-17-38-18-16-33/h2-8,19-20,32H,9-18H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one?
1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 562.66 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-3-[4-[3-(2-morpholin-4-ylethylamino)phenyl]sulfanyl-3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 54436839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).