7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

C18H21N3OS — CID 133389951

IUPAC7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(CSc2cncc(N3CCC4(CCOC4)C3)n2)cc1
InChIInChI=1S/C18H21N3OS/c1-2-4-15(5-3-1)12-23-17-11-19-10-16(20-17)21-8-6-18(13-21)7-9-22-14-18/h1-5,10-11H,6-9,12-14H2
InChIKeyDMLYTHPVVYWUSO-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.39
Rot. Bonds4

About 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane (PubChem CID 133389951) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
PubChem CID133389951
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
SMILESc1ccc(CSc2cncc(N3CCC4(CCOC4)C3)n2)cc1
InChIInChI=1S/C18H21N3OS/c1-2-4-15(5-3-1)12-23-17-11-19-10-16(20-17)21-8-6-18(13-21)7-9-22-14-18/h1-5,10-11H,6-9,12-14H2
InChIKeyDMLYTHPVVYWUSO-UHFFFAOYSA-N
XLogP3.39
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane (CID 133389951) is 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane is c1ccc(CSc2cncc(N3CCC4(CCOC4)C3)n2)cc1.
What is the InChIKey of 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane?
The InChIKey is DMLYTHPVVYWUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-4-15(5-3-1)12-23-17-11-19-10-16(20-17)21-8-6-18(13-21)7-9-22-14-18/h1-5,10-11H,6-9,12-14H2.
What are the key properties of 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane?
7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane has a molecular weight of 327.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 133389951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).