(NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C22H30F2N4O2S — CID 169155102

About (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 169155102) has the molecular formula C22H30F2N4O2S and a molecular weight of 452.57 g/mol. Its IUPAC name is (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• PubChem CID: 169155102
• Molecular Formula: C22H30F2N4O2S
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.21
• IUPAC Name: (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
• SMILES: C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(C3(C)CN(CC(F)F)C3)nc12
• InChI: InChI=1S/C22H30F2N4O2S/c1-13-8-15(14(2)26-31(30)21(3,4)5)18-16(9-13)19(29)27(7)20(25-18)22(6)11-28(12-22)10-17(23)24/h8-9,17H,10-12H2,1-7H3/b26-14-/t31-/m1/s1
• InChIKey: OAQXWGINJHWNHF-VEISGWOQSA-N
• XLogP: 3.35
• TPSA: 67.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The IUPAC name of (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 169155102) is (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(C3(C)CN(CC(F)F)C3)nc12.

What is the InChIKey of (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

The InChIKey is OAQXWGINJHWNHF-VEISGWOQSA-N. The full InChI is InChI=1S/C22H30F2N4O2S/c1-13-8-15(14(2)26-31(30)21(3,4)5)18-16(9-13)19(29)27(7)20(25-18)22(6)11-28(12-22)10-17(23)24/h8-9,17H,10-12H2,1-7H3/b26-14-/t31-/m1/s1.

What are the key properties of (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?

(NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 452.57 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ,R)-N-[1-[2-[1-(2,2-difluoroethyl)-3-methylazetidin-3-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169155102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).