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

C22H21N3OS — CID 5308938

IUPAC8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C22H21N3OS/c1-2-16-8-10-17(11-9-16)19-12-21(26)25-14-24(18-6-4-3-5-7-18)15-27-22(25)20(19)13-23/h3-11,19H,2,12,14-15H2,1H3
InChIKeyKHGLXEIEMQBFOQ-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.47
Rot. Bonds3

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

8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 5308938) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID5308938
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C22H21N3OS/c1-2-16-8-10-17(11-9-16)19-12-21(26)25-14-24(18-6-4-3-5-7-18)15-27-22(25)20(19)13-23/h3-11,19H,2,12,14-15H2,1H3
InChIKeyKHGLXEIEMQBFOQ-UHFFFAOYSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 5308938) is 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCc1ccc(C2CC(=O)N3CN(c4ccccc4)CSC3=C2C#N)cc1.
What is the InChIKey of 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is KHGLXEIEMQBFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-2-16-8-10-17(11-9-16)19-12-21(26)25-14-24(18-6-4-3-5-7-18)15-27-22(25)20(19)13-23/h3-11,19H,2,12,14-15H2,1H3.
What are the key properties of 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-ethylphenyl)-6-oxo-3-phenyl-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 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethylphenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 5308938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).