9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane

C18H23N3OS — CID 167828850

IUPAC9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane
SMILESCSc1ccc2ncnc(N3CCCC4(CCCO4)CC3)c2c1
InChIInChI=1S/C18H23N3OS/c1-23-14-4-5-16-15(12-14)17(20-13-19-16)21-9-2-6-18(8-10-21)7-3-11-22-18/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyOFNPKRGPKDIPEZ-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.89
Rot. Bonds2

About 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane

9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane (PubChem CID 167828850) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane.

Molecular Properties

Compound Name9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane
PubChem CID167828850
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane
SMILESCSc1ccc2ncnc(N3CCCC4(CCCO4)CC3)c2c1
InChIInChI=1S/C18H23N3OS/c1-23-14-4-5-16-15(12-14)17(20-13-19-16)21-9-2-6-18(8-10-21)7-3-11-22-18/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyOFNPKRGPKDIPEZ-UHFFFAOYSA-N
XLogP3.89
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 167748744
2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene
CID 167874906
4-cyclohexyl-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167836092
4-(4-chlorophenyl)-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167921455
4-(4-bromo-1,3-thiazol-5-yl)-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167902254
methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate
CID 167882933
1-(6-aminoquinazolin-4-yl)-4-methylazepan-4-ol
CID 107403605
4-(4,4-dimethylazepan-1-yl)quinazolin-6-amine
CID 65283622
6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 167880400
7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 167803937
4-(azepan-1-yl)-6-methoxyquinazoline
CID 21002922
4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline
CID 166361257

Frequently Asked Questions

What is the IUPAC name of 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane?
The IUPAC name of 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane (CID 167828850) is 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane.
What is the SMILES notation for 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane?
The canonical SMILES for 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane is CSc1ccc2ncnc(N3CCCC4(CCCO4)CC3)c2c1.
What is the InChIKey of 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane?
The InChIKey is OFNPKRGPKDIPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-23-14-4-5-16-15(12-14)17(20-13-19-16)21-9-2-6-18(8-10-21)7-3-11-22-18/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane?
9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane has a molecular weight of 329.47 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane is sourced from PubChem (CID 167828850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).