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

C20H21N3O3S — CID 661505

IUPAC3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C20H21N3O3S/c1-21-19(25)17-12-18(24)23(13-14-6-4-3-5-7-14)20(27-17)22-15-8-10-16(26-2)11-9-15/h3-11,17H,12-13H2,1-2H3,(H,21,25)/b22-20-
InChIKeyLJQNEZYWEGJHSQ-XDOYNYLZSA-N
MW383.47 g/mol
LogP2.96
Rot. Bonds5

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

3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 661505) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID661505
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C20H21N3O3S/c1-21-19(25)17-12-18(24)23(13-14-6-4-3-5-7-14)20(27-17)22-15-8-10-16(26-2)11-9-15/h3-11,17H,12-13H2,1-2H3,(H,21,25)/b22-20-
InChIKeyLJQNEZYWEGJHSQ-XDOYNYLZSA-N
XLogP2.96
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 661505) is 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CNC(=O)C1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is LJQNEZYWEGJHSQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-21-19(25)17-12-18(24)23(13-14-6-4-3-5-7-14)20(27-17)22-15-8-10-16(26-2)11-9-15/h3-11,17H,12-13H2,1-2H3,(H,21,25)/b22-20-.
What are the key properties of 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 661505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).