(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide

C21H30N2O4S — CID 56522333

IUPAC(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NC2CS(=O)(=O)CC2N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O4S/c1-2-14-27-18-9-6-17(7-10-18)8-11-21(24)22-19-15-28(25,26)16-20(19)23-12-4-3-5-13-23/h6-11,19-20H,2-5,12-16H2,1H3,(H,22,24)/b11-8+
InChIKeyARPUDEPOXAAOAP-DHZHZOJOSA-N
MW406.55 g/mol
LogP2.26
Rot. Bonds7

About (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide

(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 56522333) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID56522333
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)NC2CS(=O)(=O)CC2N2CCCCC2)cc1
InChIInChI=1S/C21H30N2O4S/c1-2-14-27-18-9-6-17(7-10-18)8-11-21(24)22-19-15-28(25,26)16-20(19)23-12-4-3-5-13-23/h6-11,19-20H,2-5,12-16H2,1H3,(H,22,24)/b11-8+
InChIKeyARPUDEPOXAAOAP-DHZHZOJOSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide 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)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 56520558
(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 56520798
(E)-N-(1-phenylpiperidin-4-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 75405131
N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 162976381
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56520802
N-tert-butyl-3-(4-propoxyphenyl)prop-2-enamide
CID 2791771
(E)-N-(azepane-1-carbothioyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227391
(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774520
(E)-3-(4-propoxyphenyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 98823643
(E)-N-(1-aminobutan-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 82354335
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56521835
(E)-1-(4-propan-2-ylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774798

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide (CID 56522333) is (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)NC2CS(=O)(=O)CC2N2CCCCC2)cc1.
What is the InChIKey of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is ARPUDEPOXAAOAP-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-2-14-27-18-9-6-17(7-10-18)8-11-21(24)22-19-15-28(25,26)16-20(19)23-12-4-3-5-13-23/h6-11,19-20H,2-5,12-16H2,1H3,(H,22,24)/b11-8+.
What are the key properties of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide?
(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 406.55 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 56522333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).