4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline

C21H22N4S — CID 166361257

IUPAC4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline
SMILESCSc1ccc2ncnc(N3CC4(CN(Cc5ccccc5)C4)C3)c2c1
InChIInChI=1S/C21H22N4S/c1-26-17-7-8-19-18(9-17)20(23-15-22-19)25-13-21(14-25)11-24(12-21)10-16-5-3-2-4-6-16/h2-9,15H,10-14H2,1H3
InChIKeyQXULQMAVEWZGBP-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.67
Rot. Bonds4

About 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline

4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline (PubChem CID 166361257) has the molecular formula C21H22N4S and a molecular weight of 362.50 g/mol. Its IUPAC name is 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline.

Molecular Properties

Compound Name4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline
PubChem CID166361257
Molecular FormulaC21H22N4S
Molecular Weight362.50 g/mol
Exact Mass362.16
IUPAC Name4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline
SMILESCSc1ccc2ncnc(N3CC4(CN(Cc5ccccc5)C4)C3)c2c1
InChIInChI=1S/C21H22N4S/c1-26-17-7-8-19-18(9-17)20(23-15-22-19)25-13-21(14-25)11-24(12-21)10-16-5-3-2-4-6-16/h2-9,15H,10-14H2,1H3
InChIKeyQXULQMAVEWZGBP-UHFFFAOYSA-N
XLogP3.67
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline?
The IUPAC name of 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline (CID 166361257) is 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline.
What is the SMILES notation for 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline?
The canonical SMILES for 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline is CSc1ccc2ncnc(N3CC4(CN(Cc5ccccc5)C4)C3)c2c1.
What is the InChIKey of 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline?
The InChIKey is QXULQMAVEWZGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S/c1-26-17-7-8-19-18(9-17)20(23-15-22-19)25-13-21(14-25)11-24(12-21)10-16-5-3-2-4-6-16/h2-9,15H,10-14H2,1H3.
What are the key properties of 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline?
4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline has a molecular weight of 362.50 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-benzyl-2,6-diazaspiro[3.3]heptan-2-yl)-6-methylsulfanylquinazoline is sourced from PubChem (CID 166361257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).