4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

C14H22N4O5S2 — CID 91920555

IUPAC4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)C12CCN(S(=O)(=O)c1cn(C)cn1)CC2
InChIInChI=1S/C14H22N4O5S2/c1-16-9-12(15-11-16)25(21,22)17-5-3-14(4-6-17)18(7-8-23-2)13(19)10-24(14)20/h9,11H,3-8,10H2,1-2H3
InChIKeyHOZZHTBFOARYMZ-UHFFFAOYSA-N
MW390.49 g/mol
LogP-0.86
Rot. Bonds5

About 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one

4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91920555) has the molecular formula C14H22N4O5S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91920555
Molecular FormulaC14H22N4O5S2
Molecular Weight390.49 g/mol
Exact Mass390.10
IUPAC Name4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCOCCN1C(=O)CS(=O)C12CCN(S(=O)(=O)c1cn(C)cn1)CC2
InChIInChI=1S/C14H22N4O5S2/c1-16-9-12(15-11-16)25(21,22)17-5-3-14(4-6-17)18(7-8-23-2)13(19)10-24(14)20/h9,11H,3-8,10H2,1-2H3
InChIKeyHOZZHTBFOARYMZ-UHFFFAOYSA-N
XLogP-0.86
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91920555) is 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is COCCN1C(=O)CS(=O)C12CCN(S(=O)(=O)c1cn(C)cn1)CC2.
What is the InChIKey of 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is HOZZHTBFOARYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O5S2/c1-16-9-12(15-11-16)25(21,22)17-5-3-14(4-6-17)18(7-8-23-2)13(19)10-24(14)20/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one?
4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 390.49 g/mol, XLogP of -0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-8-(1-methylimidazol-4-yl)sulfonyl-1-oxo-1λ4-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91920555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).