3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C21H20FN3O4S — CID 647932

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C21H20FN3O4S/c1-2-23-20(27)18-10-19(26)25(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)24-15-6-4-14(22)5-7-15/h3-9,18H,2,10-12H2,1H3,(H,23,27)/b24-21-
InChIKeyUPCCYAMXKFGBAO-FLFQWRMESA-N
MW429.47 g/mol
LogP3.21
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 647932) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID647932
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C21H20FN3O4S/c1-2-23-20(27)18-10-19(26)25(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)24-15-6-4-14(22)5-7-15/h3-9,18H,2,10-12H2,1H3,(H,23,27)/b24-21-
InChIKeyUPCCYAMXKFGBAO-FLFQWRMESA-N
XLogP3.21
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide 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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-hydroxy-6-propylpyrimidin-2-yl)sulfanyl]acetamide
CID 135509360
5-Oxo-tetrahydro-thiophene-3-carboxylic acid {[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-(2-fluoro-phenyl)-amide
CID 648727
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]acetamide
CID 135402517
1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-ethoxyphenyl)carbamimidothioate
CID 3589989
2,5-dioxo-1-phenyl-3-pyrrolidinyl N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-ethoxyphenyl)imidothiocarbamate
CID 4664179
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 648556
(2Z)-N-ethyl-3-(4-fluorobenzyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 649352
(2Z)-3-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 655737
3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661737
N-(1,3-benzodioxol-5-ylmethyl)-2-{[3-(3-ethoxypropyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 2120573
2,5-dioxo-3-pyrrolidinyl N-(1,3-benzodioxol-5-ylmethyl)-N'-phenylimidothiocarbamate
CID 2866440
(2Z)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 2882683

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 647932) is 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCNC(=O)C1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is UPCCYAMXKFGBAO-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-2-23-20(27)18-10-19(26)25(11-13-3-8-16-17(9-13)29-12-28-16)21(30-18)24-15-6-4-14(22)5-7-15/h3-9,18H,2,10-12H2,1H3,(H,23,27)/b24-21-.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 647932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).