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

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Related Compounds

2-(difluoromethyl)-N-(2,2,5,5-tetramethyloxolan-3-yl)quinazolin-4-amine
CID 133439557
N-cyclopent-3-en-1-yl-2-(difluoromethyl)quinazolin-4-amine
CID 133362263
2-(difluoromethyl)-N-[(4-methoxyoxan-4-yl)methyl]quinazolin-4-amine
CID 133399873
2-(difluoromethyl)-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
CID 133381147
N-(2-cyclopropyloxan-4-yl)-2-(difluoromethyl)quinazolin-4-amine
CID 133473493
[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]oxetan-3-yl]methanol
CID 133398979
2-[2-[[2-(difluoromethyl)quinazolin-4-yl]amino]cyclopentyl]ethanol
CID 133496325
2-(difluoromethyl)-N-[(1S)-1-(1-methylpiperidin-4-yl)ethyl]quinazolin-4-amine
CID 95769191
2-[4-[[2-(difluoromethyl)quinazolin-4-yl]amino]oxolan-3-yl]-6-methylpyridazin-3-one
CID 126938882
1-[3-[[2-(difluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 133366706
2-[4-[[2-(difluoromethyl)quinazolin-4-yl]amino]oxolan-3-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126939321
(2R)-2-[[2-(difluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 122050851

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).