3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

C22H24FN3O4S — CID 3141796

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C22H24FN3O4S/c1-24-21(28)19-13-20(27)26(22(31-19)25-16-7-5-15(23)6-8-16)11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,24,28)/b25-22-
InChIKeyYDRAGTCMYREUKT-LVWGJNHUSA-N
MW445.52 g/mol
LogP3.15
Rot. Bonds7

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3141796) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3141796
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C22H24FN3O4S/c1-24-21(28)19-13-20(27)26(22(31-19)25-16-7-5-15(23)6-8-16)11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,24,28)/b25-22-
InChIKeyYDRAGTCMYREUKT-LVWGJNHUSA-N
XLogP3.15
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3141796) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is YDRAGTCMYREUKT-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-24-21(28)19-13-20(27)26(22(31-19)25-16-7-5-15(23)6-8-16)11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12,19H,10-11,13H2,1-3H3,(H,24,28)/b25-22-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3141796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).