5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one

C13H16N2O2S — CID 141310644

IUPAC5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
SMILESCOc1ccc(N2C(S)NC(=O)C23CCC3)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-10-5-3-9(4-6-10)15-12(18)14-11(16)13(15)7-2-8-13/h3-6,12,18H,2,7-8H2,1H3,(H,14,16)
InChIKeyMBXHDHHXHOZJPA-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.77
Rot. Bonds2

About 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one

5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 141310644) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
PubChem CID141310644
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
SMILESCOc1ccc(N2C(S)NC(=O)C23CCC3)cc1
InChIInChI=1S/C13H16N2O2S/c1-17-10-5-3-9(4-6-10)15-12(18)14-11(16)13(15)7-2-8-13/h3-6,12,18H,2,7-8H2,1H3,(H,14,16)
InChIKeyMBXHDHHXHOZJPA-UHFFFAOYSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-piperidin-4-yloxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one
CID 141310649
8-hydroxy-2-(4-methoxyphenyl)-2-azaspiro[4.5]decan-1-one
CID 52911976
2-(4-methoxyphenyl)-2,5-diazaspiro[3.4]octan-3-one;thiohypoiodous acid
CID 144678598
(1S,5S)-3-(4-methoxyphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 23309112
2-[2-(4-methoxyphenyl)-3-oxo-2,5-diazaspiro[3.4]octan-5-yl]acetic acid
CID 138514500
5,5-dichloro-1-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 141228935
2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-3-one
CID 54072038
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-[[1-(bromomethyl)cyclobutyl]methyl]-4-(4-methoxyphenyl)piperazine
CID 65009570
1,2-bis(4-methoxyphenyl)-2-azaspiro[3.4]octan-3-one
CID 2945930
(4S)-4-(4-methoxyphenyl)-2-azaspiro[4.4]nonan-1-one
CID 125451516
(5S)-1-(4-methoxyphenyl)-2,2-dimethyl-5-phenylpyrrolidine
CID 135021339

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The IUPAC name of 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one (CID 141310644) is 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The canonical SMILES for 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one is COc1ccc(N2C(S)NC(=O)C23CCC3)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
The InChIKey is MBXHDHHXHOZJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-17-10-5-3-9(4-6-10)15-12(18)14-11(16)13(15)7-2-8-13/h3-6,12,18H,2,7-8H2,1H3,(H,14,16).
What are the key properties of 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one?
5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 264.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-6-sulfanyl-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 141310644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).