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

C23H23N3O3S — CID 23604575

IUPAC3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(c4ccc(CCO)cc4)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-19-8-4-17(5-9-19)20-12-22(28)26-14-25(15-30-23(26)21(20)13-24)18-6-2-16(3-7-18)10-11-27/h2-9,20,27H,10-12,14-15H2,1H3
InChIKeyPUWWQHRXMXRJQZ-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.45
Rot. Bonds5

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

3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 23604575) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID23604575
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(c4ccc(CCO)cc4)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3O3S/c1-29-19-8-4-17(5-9-19)20-12-22(28)26-14-25(15-30-23(26)21(20)13-24)18-6-2-16(3-7-18)10-11-27/h2-9,20,27H,10-12,14-15H2,1H3
InChIKeyPUWWQHRXMXRJQZ-UHFFFAOYSA-N
XLogP3.45
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-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 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 23604575) is 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(C2CC(=O)N3CN(c4ccc(CCO)cc4)CSC3=C2C#N)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is PUWWQHRXMXRJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-29-19-8-4-17(5-9-19)20-12-22(28)26-14-25(15-30-23(26)21(20)13-24)18-6-2-16(3-7-18)10-11-27/h2-9,20,27H,10-12,14-15H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 421.52 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 23604575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).