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

C24H25N3OS — CID 20857733

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

3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857733) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

• Compound Name: 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• PubChem CID: 20857733
• Molecular Formula: C24H25N3OS
• Molecular Weight: 403.55 g/mol
• Exact Mass: 403.17
• IUPAC Name: 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
• SMILES: CCc1ccc(C2CC(=O)N3CN(c4ccc(C)c(C)c4)CSC3=C2C#N)cc1
• InChI: InChI=1S/C24H25N3OS/c1-4-18-6-8-19(9-7-18)21-12-23(28)27-14-26(15-29-24(27)22(21)13-25)20-10-5-16(2)17(3)11-20/h5-11,21H,4,12,14-15H2,1-3H3
• InChIKey: WVCPPNKMMOURLN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 47.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.55
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The IUPAC name of 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857733) is 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

What is the SMILES notation for 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The canonical SMILES for 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCc1ccc(C2CC(=O)N3CN(c4ccc(C)c(C)c4)CSC3=C2C#N)cc1.

What is the InChIKey of 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

The InChIKey is WVCPPNKMMOURLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-4-18-6-8-19(9-7-18)21-12-23(28)27-14-26(15-29-24(27)22(21)13-25)20-10-5-16(2)17(3)11-20/h5-11,21H,4,12,14-15H2,1-3H3.

What are the key properties of 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?

3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 403.55 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylphenyl)-8-(4-ethylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).