(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C23H21N3O5S — CID 2493557

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H21N3O5S/c27-19(26-15-7-1-3-9-17(15)32-18-10-4-2-8-16(18)26)14-31-20(28)13-25-21(29)23(24-22(25)30)11-5-6-12-23/h1-4,7-10H,5-6,11-14H2,(H,24,30)
InChIKeyMZKVUXLHWUKEKN-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.22
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 2493557) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID2493557
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(CN1C(=O)NC2(CCCC2)C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H21N3O5S/c27-19(26-15-7-1-3-9-17(15)32-18-10-4-2-8-16(18)26)14-31-20(28)13-25-21(29)23(24-22(25)30)11-5-6-12-23/h1-4,7-10H,5-6,11-14H2,(H,24,30)
InChIKeyMZKVUXLHWUKEKN-UHFFFAOYSA-N
XLogP3.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822059
(2-oxo-2-phenothiazin-10-ylethyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4257948
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822048
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822029
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 42983006
(2-oxo-2-phenothiazin-10-ylethyl) 2-cyclohexylacetate
CID 2092512
(2-oxo-2-phenothiazin-10-ylethyl) butanoate
CID 2629114
(2-oxo-2-phenothiazin-10-ylethyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 2417417
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55401390
[2-(4-fluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7822058
2-(2-methylphenoxy)ethyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821452
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821686

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 2493557) is (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is O=C(CN1C(=O)NC2(CCCC2)C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is MZKVUXLHWUKEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c27-19(26-15-7-1-3-9-17(15)32-18-10-4-2-8-16(18)26)14-31-20(28)13-25-21(29)23(24-22(25)30)11-5-6-12-23/h1-4,7-10H,5-6,11-14H2,(H,24,30).
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 451.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 2493557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).