2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine

C16H17F2N3O3S — CID 167978535

IUPAC2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine
SMILESO=S1(=O)CC(Nc2nc(C(F)F)nc3ccccc23)C12CCOCC2
InChIInChI=1S/C16H17F2N3O3S/c17-13(18)15-19-11-4-2-1-3-10(11)14(21-15)20-12-9-25(22,23)16(12)5-7-24-8-6-16/h1-4,12-13H,5-9H2,(H,19,20,21)
InChIKeyLXZJPMDAWUDZDH-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.33
Rot. Bonds3

About 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine

2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine (PubChem CID 167978535) has the molecular formula C16H17F2N3O3S and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine
PubChem CID167978535
Molecular FormulaC16H17F2N3O3S
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine
SMILESO=S1(=O)CC(Nc2nc(C(F)F)nc3ccccc23)C12CCOCC2
InChIInChI=1S/C16H17F2N3O3S/c17-13(18)15-19-11-4-2-1-3-10(11)14(21-15)20-12-9-25(22,23)16(12)5-7-24-8-6-16/h1-4,12-13H,5-9H2,(H,19,20,21)
InChIKeyLXZJPMDAWUDZDH-UHFFFAOYSA-N
XLogP2.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine 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 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine?
The IUPAC name of 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine (CID 167978535) is 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine?
The canonical SMILES for 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine is O=S1(=O)CC(Nc2nc(C(F)F)nc3ccccc23)C12CCOCC2.
What is the InChIKey of 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine?
The InChIKey is LXZJPMDAWUDZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3S/c17-13(18)15-19-11-4-2-1-3-10(11)14(21-15)20-12-9-25(22,23)16(12)5-7-24-8-6-16/h1-4,12-13H,5-9H2,(H,19,20,21).
What are the key properties of 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine?
2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine has a molecular weight of 369.39 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)quinazolin-4-amine is sourced from PubChem (CID 167978535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).