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

C22H20FN3O2S — CID 3160853

IUPAC3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(N2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-2-28-18-9-7-17(8-10-18)25-13-26-21(27)11-19(15-3-5-16(23)6-4-15)20(12-24)22(26)29-14-25/h3-10,19H,2,11,13-14H2,1H3
InChIKeyIASFWWDUXNAJME-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.44
Rot. Bonds4

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

3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 3160853) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID3160853
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(N2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-2-28-18-9-7-17(8-10-18)25-13-26-21(27)11-19(15-3-5-16(23)6-4-15)20(12-24)22(26)29-14-25/h3-10,19H,2,11,13-14H2,1H3
InChIKeyIASFWWDUXNAJME-UHFFFAOYSA-N
XLogP4.44
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.44
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-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 3160853) is 3-(4-ethoxyphenyl)-8-(4-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-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc(N2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is IASFWWDUXNAJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-2-28-18-9-7-17(8-10-18)25-13-26-21(27)11-19(15-3-5-16(23)6-4-15)20(12-24)22(26)29-14-25/h3-10,19H,2,11,13-14H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 3160853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).