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

C22H20FN3O2S — CID 23604590

IUPAC8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(CN2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-28-18-8-2-15(3-9-18)12-25-13-26-21(27)10-19(16-4-6-17(23)7-5-16)20(11-24)22(26)29-14-25/h2-9,19H,10,12-14H2,1H3
InChIKeyMGVGGZNCQIALED-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.05
Rot. Bonds4

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

8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 23604590) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID23604590
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(CN2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)cc1
InChIInChI=1S/C22H20FN3O2S/c1-28-18-8-2-15(3-9-18)12-25-13-26-21(27)10-19(16-4-6-17(23)7-5-16)20(11-24)22(26)29-14-25/h2-9,19H,10,12-14H2,1H3
InChIKeyMGVGGZNCQIALED-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 23604590) is 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(CN2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is MGVGGZNCQIALED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-28-18-8-2-15(3-9-18)12-25-13-26-21(27)10-19(16-4-6-17(23)7-5-16)20(11-24)22(26)29-14-25/h2-9,19H,10,12-14H2,1H3.
What are the key properties of 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-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 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 23604590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).