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

C21H19N3O2S — CID 3160905

IUPAC3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4ccccc4)CC(=O)N3C2)cc1
InChIInChI=1S/C21H19N3O2S/c1-26-17-9-7-16(8-10-17)23-13-24-20(25)11-18(15-5-3-2-4-6-15)19(12-22)21(24)27-14-23/h2-10,18H,11,13-14H2,1H3
InChIKeyAHOZLDKDAZQHQS-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.91
Rot. Bonds3

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

3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 3160905) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID3160905
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4ccccc4)CC(=O)N3C2)cc1
InChIInChI=1S/C21H19N3O2S/c1-26-17-9-7-16(8-10-17)23-13-24-20(25)11-18(15-5-3-2-4-6-15)19(12-22)21(24)27-14-23/h2-10,18H,11,13-14H2,1H3
InChIKeyAHOZLDKDAZQHQS-UHFFFAOYSA-N
XLogP3.91
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 3160905) is 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(N2CSC3=C(C#N)C(c4ccccc4)CC(=O)N3C2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is AHOZLDKDAZQHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-26-17-9-7-16(8-10-17)23-13-24-20(25)11-18(15-5-3-2-4-6-15)19(12-22)21(24)27-14-23/h2-10,18H,11,13-14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 3160905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).