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

C22H20FN3OS — CID 20857925

IUPAC3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccc(N2CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H20FN3OS/c1-2-15-6-8-18(9-7-15)25-13-26-21(27)11-19(16-4-3-5-17(23)10-16)20(12-24)22(26)28-14-25/h3-10,19H,2,11,13-14H2,1H3
InChIKeyUDQQNYWPOMSQRZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.61
Rot. Bonds3

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

3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857925) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857925
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCc1ccc(N2CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H20FN3OS/c1-2-15-6-8-18(9-7-15)25-13-26-21(27)11-19(16-4-3-5-17(23)10-16)20(12-24)22(26)28-14-25/h3-10,19H,2,11,13-14H2,1H3
InChIKeyUDQQNYWPOMSQRZ-UHFFFAOYSA-N
XLogP4.61
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857925) is 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCc1ccc(N2CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N3C2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is UDQQNYWPOMSQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-2-15-6-8-18(9-7-15)25-13-26-21(27)11-19(16-4-3-5-17(23)10-16)20(12-24)22(26)28-14-25/h3-10,19H,2,11,13-14H2,1H3.
What are the key properties of 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).