(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

C21H23N3O3S — CID 1131820

IUPAC(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C21H23N3O3S/c1-22-20(26)18-14-19(25)24(13-12-15-6-4-3-5-7-15)21(28-18)23-16-8-10-17(27-2)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)/b23-21-/t18-/m0/s1
InChIKeyMEFKTAGEDNYOMD-NKWDDMGQSA-N
MW397.50 g/mol
LogP3.01
Rot. Bonds6

About (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 1131820) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
PubChem CID1131820
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C21H23N3O3S/c1-22-20(26)18-14-19(25)24(13-12-15-6-4-3-5-7-15)21(28-18)23-16-8-10-17(27-2)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)/b23-21-/t18-/m0/s1
InChIKeyMEFKTAGEDNYOMD-NKWDDMGQSA-N
XLogP3.01
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 92847595
2-(4-methoxyphenyl)imino-4-oxo-3-(2-phenylethyl)-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 5083392
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 5060221
N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 5240890
2-[4-[chloro(difluoro)methoxy]phenyl]imino-N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 3968297
N-(4-iodophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3282223
(6R)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 1131852
2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
CID 5060945
N-(4-fluorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
CID 4255901
(6S)-3-[(4-chlorophenyl)methyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1131830
(6R)-3-[2-(4-chlorophenyl)ethyl]-N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 41201343
(6S)-3-benzyl-N-methyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 7025917

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 1131820) is (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is MEFKTAGEDNYOMD-NKWDDMGQSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-22-20(26)18-14-19(25)24(13-12-15-6-4-3-5-7-15)21(28-18)23-16-8-10-17(27-2)11-9-16/h3-11,18H,12-14H2,1-2H3,(H,22,26)/b23-21-/t18-/m0/s1.
What are the key properties of (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?
(6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-3-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1131820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).