(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide

C20H28N2O4S — CID 56520798

IUPAC(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NC1CS(=O)(=O)CC1N1CCCCC1
InChIInChI=1S/C20H28N2O4S/c1-15-6-8-19(26-2)16(12-15)7-9-20(23)21-17-13-27(24,25)14-18(17)22-10-4-3-5-11-22/h6-9,12,17-18H,3-5,10-11,13-14H2,1-2H3,(H,21,23)/b9-7+
InChIKeyULSZTKYXLJXKRL-VQHVLOKHSA-N
MW392.52 g/mol
LogP1.78
Rot. Bonds5

About (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 56520798) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID56520798
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NC1CS(=O)(=O)CC1N1CCCCC1
InChIInChI=1S/C20H28N2O4S/c1-15-6-8-19(26-2)16(12-15)7-9-20(23)21-17-13-27(24,25)14-18(17)22-10-4-3-5-11-22/h6-9,12,17-18H,3-5,10-11,13-14H2,1-2H3,(H,21,23)/b9-7+
InChIKeyULSZTKYXLJXKRL-VQHVLOKHSA-N
XLogP1.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56520803
(E)-N-cyclopropyl-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9210143
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56520802
(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 56522333
N-[(3S,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3-methylbut-2-enamide
CID 95333224
(E)-3-(2-methoxy-5-methylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]prop-2-enamide
CID 35614601
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
N-[(3R,4R)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-2-methylfuran-3-carboxamide
CID 95298515
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)prop-2-enamide
CID 56521835
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104957071

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 56520798) is (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)NC1CS(=O)(=O)CC1N1CCCCC1.
What is the InChIKey of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is ULSZTKYXLJXKRL-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-15-6-8-19(26-2)16(12-15)7-9-20(23)21-17-13-27(24,25)14-18(17)22-10-4-3-5-11-22/h6-9,12,17-18H,3-5,10-11,13-14H2,1-2H3,(H,21,23)/b9-7+.
What are the key properties of (E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 392.52 g/mol, XLogP of 1.78, 5 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-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 56520798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).