N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide

C22H26BrN3O6S — CID 72537601

IUPACN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
SMILESCOc1cc(C=NNC(=O)C(OC)c2ccc(N3CCS(=O)(=O)CC3)cc2)cc(OC)c1Br
InChIInChI=1S/C22H26BrN3O6S/c1-30-18-12-15(13-19(31-2)20(18)23)14-24-25-22(27)21(32-3)16-4-6-17(7-5-16)26-8-10-33(28,29)11-9-26/h4-7,12-14,21H,8-11H2,1-3H3,(H,25,27)
InChIKeyYLDZXUUFBPSDJR-UHFFFAOYSA-N
MW540.44 g/mol
LogP2.54
Rot. Bonds8

About N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide

N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide (PubChem CID 72537601) has the molecular formula C22H26BrN3O6S and a molecular weight of 540.44 g/mol. Its IUPAC name is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
PubChem CID72537601
Molecular FormulaC22H26BrN3O6S
Molecular Weight540.44 g/mol
Exact Mass539.07
IUPAC NameN-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
SMILESCOc1cc(C=NNC(=O)C(OC)c2ccc(N3CCS(=O)(=O)CC3)cc2)cc(OC)c1Br
InChIInChI=1S/C22H26BrN3O6S/c1-30-18-12-15(13-19(31-2)20(18)23)14-24-25-22(27)21(32-3)16-4-6-17(7-5-16)26-8-10-33(28,29)11-9-26/h4-7,12-14,21H,8-11H2,1-3H3,(H,25,27)
InChIKeyYLDZXUUFBPSDJR-UHFFFAOYSA-N
XLogP2.54
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide 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-[(E)-[3-(hydroxymethyl)-4-methoxyphenyl]methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185876
N-[(E)-(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-methoxy-2-(4-morpholin-4-ylphenyl)acetamide
CID 59185901
2-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537620
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen
CID 143939286
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-naphthalen-2-ylacetamide
CID 59185962
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-methoxy-2-quinolin-5-ylacetamide
CID 72537569
3-[(4-chloro-3,5-dimethoxyphenyl)methylideneamino]-1-methoxy-1-(4-pyrrolidin-1-ylphenyl)propan-2-one
CID 159848895
2-methoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 5334215
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
CID 72537608

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide?
The IUPAC name of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide (CID 72537601) is N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide is COc1cc(C=NNC(=O)C(OC)c2ccc(N3CCS(=O)(=O)CC3)cc2)cc(OC)c1Br.
What is the InChIKey of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide?
The InChIKey is YLDZXUUFBPSDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O6S/c1-30-18-12-15(13-19(31-2)20(18)23)14-24-25-22(27)21(32-3)16-4-6-17(7-5-16)26-8-10-33(28,29)11-9-26/h4-7,12-14,21H,8-11H2,1-3H3,(H,25,27).
What are the key properties of N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide?
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide has a molecular weight of 540.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide is sourced from PubChem (CID 72537601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).