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

C23H23N3O2S — CID 20857731

IUPAC3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3O2S/c1-2-28-19-10-8-18(9-11-19)20-12-22(27)26-15-25(14-17-6-4-3-5-7-17)16-29-23(26)21(20)13-24/h3-11,20H,2,12,14-16H2,1H3
InChIKeyMSCDCJCAIAJLNO-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.30
Rot. Bonds5

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

3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857731) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857731
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC Name3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C23H23N3O2S/c1-2-28-19-10-8-18(9-11-19)20-12-22(27)26-15-25(14-17-6-4-3-5-7-17)16-29-23(26)21(20)13-24/h3-11,20H,2,12,14-16H2,1H3
InChIKeyMSCDCJCAIAJLNO-UHFFFAOYSA-N
XLogP4.30
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857731) is 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1.
What is the InChIKey of 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is MSCDCJCAIAJLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-2-28-19-10-8-18(9-11-19)20-12-22(27)26-15-25(14-17-6-4-3-5-7-17)16-29-23(26)21(20)13-24/h3-11,20H,2,12,14-16H2,1H3.
What are the key properties of 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 405.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).