N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide

C20H28N2O4S — CID 166421909

IUPACN-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N2CCS(=O)(=O)C(CC)(CC)C2)cc1
InChIInChI=1S/C20H28N2O4S/c1-4-18(23)21-17-10-7-16(8-11-17)9-12-19(24)22-13-14-27(25,26)20(5-2,6-3)15-22/h4,7-8,10-11H,1,5-6,9,12-15H2,2-3H3,(H,21,23)
InChIKeyKACKXHDXIAEXRH-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.56
Rot. Bonds7

About N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide

N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide (PubChem CID 166421909) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide
PubChem CID166421909
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC NameN-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)N2CCS(=O)(=O)C(CC)(CC)C2)cc1
InChIInChI=1S/C20H28N2O4S/c1-4-18(23)21-17-10-7-16(8-11-17)9-12-19(24)22-13-14-27(25,26)20(5-2,6-3)15-22/h4,7-8,10-11H,1,5-6,9,12-15H2,2-3H3,(H,21,23)
InChIKeyKACKXHDXIAEXRH-UHFFFAOYSA-N
XLogP2.56
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]phenyl]prop-2-enamide
CID 167849410
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[4-[3-oxo-3-[2-(trifluoromethyl)morpholin-4-yl]propyl]phenyl]prop-2-enamide
CID 167945819
N-[4-[3-oxo-3-(2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-6-yl)propyl]phenyl]prop-2-enamide
CID 166422002
N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide
CID 110314338
N-[4-[3-(4-fluoro-2,3-dihydroindol-1-yl)-3-oxopropyl]phenyl]prop-2-enamide
CID 166421996
N-[4-[3-(2-chlorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)-3-oxopropyl]phenyl]prop-2-enamide
CID 166422006
N-[1-(1-hydroxycyclobutyl)ethyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166420370
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166421893
N-[4-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421188
(2S)-2-amino-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]propanamide;hydrochloride
CID 119303606
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide (CID 166421909) is N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCC(=O)N2CCS(=O)(=O)C(CC)(CC)C2)cc1.
What is the InChIKey of N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide?
The InChIKey is KACKXHDXIAEXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-4-18(23)21-17-10-7-16(8-11-17)9-12-19(24)22-13-14-27(25,26)20(5-2,6-3)15-22/h4,7-8,10-11H,1,5-6,9,12-15H2,2-3H3,(H,21,23).
What are the key properties of N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide?
N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide has a molecular weight of 392.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,2-diethyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).