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

C24H25N3OS — CID 20857893

IUPAC3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCC(C)c1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C24H25N3OS/c1-17(2)19-8-10-20(11-9-19)21-12-23(28)27-15-26(14-18-6-4-3-5-7-18)16-29-24(27)22(21)13-25/h3-11,17,21H,12,14-16H2,1-2H3
InChIKeyZFXQPUIOKNPWBT-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.03
Rot. Bonds4

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

3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857893) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857893
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCC(C)c1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1
InChIInChI=1S/C24H25N3OS/c1-17(2)19-8-10-20(11-9-19)21-12-23(28)27-15-26(14-18-6-4-3-5-7-18)16-29-24(27)22(21)13-25/h3-11,17,21H,12,14-16H2,1-2H3
InChIKeyZFXQPUIOKNPWBT-UHFFFAOYSA-N
XLogP5.03
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857893) is 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CC(C)c1ccc(C2CC(=O)N3CN(Cc4ccccc4)CSC3=C2C#N)cc1.
What is the InChIKey of 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is ZFXQPUIOKNPWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-17(2)19-8-10-20(11-9-19)21-12-23(28)27-15-26(14-18-6-4-3-5-7-18)16-29-24(27)22(21)13-25/h3-11,17,21H,12,14-16H2,1-2H3.
What are the key properties of 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 403.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).