4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile

C17H21N3O2S — CID 132971362

IUPAC4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1CN(C2CCN(c3ccc(C#N)cc3)C2=O)CC(C)S1=O
InChIInChI=1S/C17H21N3O2S/c1-12-10-19(11-13(2)23(12)22)16-7-8-20(17(16)21)15-5-3-14(9-18)4-6-15/h3-6,12-13,16H,7-8,10-11H2,1-2H3
InChIKeyXNKXQYINFQLRAW-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.50
Rot. Bonds2

About 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile

4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile (PubChem CID 132971362) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
PubChem CID132971362
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
SMILESCC1CN(C2CCN(c3ccc(C#N)cc3)C2=O)CC(C)S1=O
InChIInChI=1S/C17H21N3O2S/c1-12-10-19(11-13(2)23(12)22)16-7-8-20(17(16)21)15-5-3-14(9-18)4-6-15/h3-6,12-13,16H,7-8,10-11H2,1-2H3
InChIKeyXNKXQYINFQLRAW-UHFFFAOYSA-N
XLogP1.50
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile (CID 132971362) is 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile is CC1CN(C2CCN(c3ccc(C#N)cc3)C2=O)CC(C)S1=O.
What is the InChIKey of 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile?
The InChIKey is XNKXQYINFQLRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-10-19(11-13(2)23(12)22)16-7-8-20(17(16)21)15-5-3-14(9-18)4-6-15/h3-6,12-13,16H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile?
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile has a molecular weight of 331.44 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 132971362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).