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

C21H18FN3OS — CID 20857700

IUPAC8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1cccc(N2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)c1
InChIInChI=1S/C21H18FN3OS/c1-14-3-2-4-17(9-14)24-12-25-20(26)10-18(15-5-7-16(22)8-6-15)19(11-23)21(25)27-13-24/h2-9,18H,10,12-13H2,1H3
InChIKeyWXELDYIUNMYZEP-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.35
Rot. Bonds2

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

8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857700) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857700
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1cccc(N2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)c1
InChIInChI=1S/C21H18FN3OS/c1-14-3-2-4-17(9-14)24-12-25-20(26)10-18(15-5-7-16(22)8-6-15)19(11-23)21(25)27-13-24/h2-9,18H,10,12-13H2,1H3
InChIKeyWXELDYIUNMYZEP-UHFFFAOYSA-N
XLogP4.35
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857700) is 8-(4-fluorophenyl)-3-(3-methylphenyl)-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-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1cccc(N2CSC3=C(C#N)C(c4ccc(F)cc4)CC(=O)N3C2)c1.
What is the InChIKey of 8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is WXELDYIUNMYZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-14-3-2-4-17(9-14)24-12-25-20(26)10-18(15-5-7-16(22)8-6-15)19(11-23)21(25)27-13-24/h2-9,18H,10,12-13H2,1H3.
What are the key properties of 8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-3-(3-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).