8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C23H23N3OS — CID 20857744

IUPAC8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3OS/c1-3-17-8-10-18(11-9-17)19-12-22(27)26-14-25(15-28-23(26)20(19)13-24)21-7-5-4-6-16(21)2/h4-11,19H,3,12,14-15H2,1-2H3
InChIKeyYWRAGWHZOBPXGZ-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.78
Rot. Bonds3

About 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857744) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857744
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3OS/c1-3-17-8-10-18(11-9-17)19-12-22(27)26-14-25(15-28-23(26)20(19)13-24)21-7-5-4-6-16(21)2/h4-11,19H,3,12,14-15H2,1-2H3
InChIKeyYWRAGWHZOBPXGZ-UHFFFAOYSA-N
XLogP4.78
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile 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 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857744) is 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCc1ccc(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1.
What is the InChIKey of 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is YWRAGWHZOBPXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-3-17-8-10-18(11-9-17)19-12-22(27)26-14-25(15-28-23(26)20(19)13-24)21-7-5-4-6-16(21)2/h4-11,19H,3,12,14-15H2,1-2H3.
What are the key properties of 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 389.52 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).