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

C22H21N3O2S — CID 4892314

IUPAC3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C22H21N3O2S/c1-27-18-9-7-17(8-10-18)19-11-21(26)25-14-24(13-16-5-3-2-4-6-16)15-28-22(25)20(19)12-23/h2-10,19H,11,13-15H2,1H3
InChIKeyXUIZKQCLAQHVSV-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.91
Rot. Bonds4

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

3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4892314) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4892314
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C22H21N3O2S/c1-27-18-9-7-17(8-10-18)19-11-21(26)25-14-24(13-16-5-3-2-4-6-16)15-28-22(25)20(19)12-23/h2-10,19H,11,13-15H2,1H3
InChIKeyXUIZKQCLAQHVSV-UHFFFAOYSA-N
XLogP3.91
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.91
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-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4892314) is 3-benzyl-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-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1.
What is the InChIKey of 3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is XUIZKQCLAQHVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-27-18-9-7-17(8-10-18)19-11-21(26)25-14-24(13-16-5-3-2-4-6-16)15-28-22(25)20(19)12-23/h2-10,19H,11,13-15H2,1H3.
What are the key properties of 3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4892314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).