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

C22H21N3OS — CID 20857676

IUPAC3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C22H21N3OS/c1-16-7-9-18(10-8-16)19-11-21(26)25-14-24(13-17-5-3-2-4-6-17)15-27-22(25)20(19)12-23/h2-10,19H,11,13-15H2,1H3
InChIKeyPGQYFULEBYRDLT-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.21
Rot. Bonds3

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

3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857676) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857676
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C22H21N3OS/c1-16-7-9-18(10-8-16)19-11-21(26)25-14-24(13-17-5-3-2-4-6-17)15-27-22(25)20(19)12-23/h2-10,19H,11,13-15H2,1H3
InChIKeyPGQYFULEBYRDLT-UHFFFAOYSA-N
XLogP4.21
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857676) is 3-benzyl-8-(4-methylphenyl)-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-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1.
What is the InChIKey of 3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is PGQYFULEBYRDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-16-7-9-18(10-8-16)19-11-21(26)25-14-24(13-17-5-3-2-4-6-17)15-27-22(25)20(19)12-23/h2-10,19H,11,13-15H2,1H3.
What are the key properties of 3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 375.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).