2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene

C17H19N3OS — CID 167874906

IUPAC2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene
SMILESCSc1ccc2ncnc(N3CCC4(CC=CCO4)C3)c2c1
InChIInChI=1S/C17H19N3OS/c1-22-13-4-5-15-14(10-13)16(19-12-18-15)20-8-7-17(11-20)6-2-3-9-21-17/h2-5,10,12H,6-9,11H2,1H3
InChIKeySBGTZJCIIFQMPR-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.28
Rot. Bonds2

About 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene

2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene (PubChem CID 167874906) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene.

Molecular Properties

Compound Name2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene
PubChem CID167874906
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene
SMILESCSc1ccc2ncnc(N3CCC4(CC=CCO4)C3)c2c1
InChIInChI=1S/C17H19N3OS/c1-22-13-4-5-15-14(10-13)16(19-12-18-15)20-8-7-17(11-20)6-2-3-9-21-17/h2-5,10,12H,6-9,11H2,1H3
InChIKeySBGTZJCIIFQMPR-UHFFFAOYSA-N
XLogP3.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.5]decane
CID 167748744
9-(6-methylsulfanylquinazolin-4-yl)-1-oxa-9-azaspiro[4.6]undecane
CID 167828850
4-(4-chlorophenyl)-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167921455
4-cyclohexyl-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167836092
4-(4-bromo-1,3-thiazol-5-yl)-1-(6-methylsulfanylquinazolin-4-yl)piperidin-4-ol
CID 167902254
7-methoxy-3-(6-methylsulfanylquinazolin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 167803937
methyl 3-(6-methylsulfanylquinazolin-4-yl)-3-azaspiro[5.5]undecane-9-carboxylate
CID 167882933
4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline
CID 166361257
4-(3,3-difluoropyrrolidin-1-yl)-6-methylquinazoline
CID 136520741
6-bromo-4-(6-methylsulfanylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 167880400
4-[4-[(4-fluorophenyl)methoxy]piperidin-1-yl]-6-methylsulfanylquinazoline
CID 167908748
N-(5-chloro-2-pyridinyl)-1-(6-methylsulfanylquinazolin-4-yl)piperidine-4-carboxamide
CID 167785418

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene?
The IUPAC name of 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene (CID 167874906) is 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene.
What is the SMILES notation for 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene?
The canonical SMILES for 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene is CSc1ccc2ncnc(N3CCC4(CC=CCO4)C3)c2c1.
What is the InChIKey of 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene?
The InChIKey is SBGTZJCIIFQMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-22-13-4-5-15-14(10-13)16(19-12-18-15)20-8-7-17(11-20)6-2-3-9-21-17/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene?
2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene has a molecular weight of 313.43 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanylquinazolin-4-yl)-6-oxa-2-azaspiro[4.5]dec-8-ene is sourced from PubChem (CID 167874906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).