2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone

C24H31BrN2O3S — CID 3956449

IUPAC2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C24H31BrN2O3S/c1-29-19-5-4-18(9-20(19)30-2)26-22-27(6-3-7-31-22)21(28)14-23-10-16-8-17(11-23)13-24(25,12-16)15-23/h4-5,9,16-17H,3,6-8,10-15H2,1-2H3/b26-22-
InChIKeyOEFRGDJUGIOVMT-ROMGYVFFSA-N
MW507.49 g/mol
LogP5.78
Rot. Bonds5

About 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone

2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone (PubChem CID 3956449) has the molecular formula C24H31BrN2O3S and a molecular weight of 507.49 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone
PubChem CID3956449
Molecular FormulaC24H31BrN2O3S
Molecular Weight507.49 g/mol
Exact Mass506.12
IUPAC Name2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1OC
InChIInChI=1S/C24H31BrN2O3S/c1-29-19-5-4-18(9-20(19)30-2)26-22-27(6-3-7-31-22)21(28)14-23-10-16-8-17(11-23)13-24(25,12-16)15-23/h4-5,9,16-17H,3,6-8,10-15H2,1-2H3/b26-22-
InChIKeyOEFRGDJUGIOVMT-ROMGYVFFSA-N
XLogP5.78
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The IUPAC name of 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone (CID 3956449) is 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone is COc1ccc(/N=C2\SCCCN2C(=O)CC23CC4CC(CC(Br)(C4)C2)C3)cc1OC.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone?
The InChIKey is OEFRGDJUGIOVMT-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H31BrN2O3S/c1-29-19-5-4-18(9-20(19)30-2)26-22-27(6-3-7-31-22)21(28)14-23-10-16-8-17(11-23)13-24(25,12-16)15-23/h4-5,9,16-17H,3,6-8,10-15H2,1-2H3/b26-22-.
What are the key properties of 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone?
2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone has a molecular weight of 507.49 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]ethanone is sourced from PubChem (CID 3956449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).