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

C20H15Cl2N3OS — CID 5309561

IUPAC8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H15Cl2N3OS/c21-16-7-4-8-17(22)19(16)14-9-18(26)25-11-24(13-5-2-1-3-6-13)12-27-20(25)15(14)10-23/h1-8,14H,9,11-12H2
InChIKeyWGHQQXSBQFWGEQ-UHFFFAOYSA-N
MW416.33 g/mol
LogP5.21
Rot. Bonds2

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

8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 5309561) has the molecular formula C20H15Cl2N3OS and a molecular weight of 416.33 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID5309561
Molecular FormulaC20H15Cl2N3OS
Molecular Weight416.33 g/mol
Exact Mass415.03
IUPAC Name8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1c(Cl)cccc1Cl
InChIInChI=1S/C20H15Cl2N3OS/c21-16-7-4-8-17(22)19(16)14-9-18(26)25-11-24(13-5-2-1-3-6-13)12-27-20(25)15(14)10-23/h1-8,14H,9,11-12H2
InChIKeyWGHQQXSBQFWGEQ-UHFFFAOYSA-N
XLogP5.21
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 5309561) is 8-(2,6-dichlorophenyl)-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-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccccc3)CN2C(=O)CC1c1c(Cl)cccc1Cl.
What is the InChIKey of 8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is WGHQQXSBQFWGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3OS/c21-16-7-4-8-17(22)19(16)14-9-18(26)25-11-24(13-5-2-1-3-6-13)12-27-20(25)15(14)10-23/h1-8,14H,9,11-12H2.
What are the key properties of 8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 416.33 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichlorophenyl)-6-oxo-3-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 5309561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).