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

C22H25N3O4S — CID 3141790

IUPAC3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C22H25N3O4S/c1-23-21(27)19-14-20(26)25(13-12-15-4-8-17(28-2)9-5-15)22(30-19)24-16-6-10-18(29-3)11-7-16/h4-11,19H,12-14H2,1-3H3,(H,23,27)/b24-22-
InChIKeySZLQKCPICGLHIF-GYHWCHFESA-N
MW427.53 g/mol
LogP3.01
Rot. Bonds7

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

3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3141790) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3141790
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCNC(=O)C1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1
InChIInChI=1S/C22H25N3O4S/c1-23-21(27)19-14-20(26)25(13-12-15-4-8-17(28-2)9-5-15)22(30-19)24-16-6-10-18(29-3)11-7-16/h4-11,19H,12-14H2,1-3H3,(H,23,27)/b24-22-
InChIKeySZLQKCPICGLHIF-GYHWCHFESA-N
XLogP3.01
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.01
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-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3141790) is 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is CNC(=O)C1CC(=O)N(CCc2ccc(OC)cc2)/C(=N/c2ccc(OC)cc2)S1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is SZLQKCPICGLHIF-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-23-21(27)19-14-20(26)25(13-12-15-4-8-17(28-2)9-5-15)22(30-19)24-16-6-10-18(29-3)11-7-16/h4-11,19H,12-14H2,1-3H3,(H,23,27)/b24-22-.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide?
3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3141790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).