(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

C22H30N2O4S — CID 9011202

IUPAC(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCSc1ccc(COC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-21(2,3)16-9-11-22(12-10-16)19(26)24(20(27)23-22)13-18(25)28-14-15-5-7-17(29-4)8-6-15/h5-8,16H,9-14H2,1-4H3,(H,23,27)
InChIKeyAAXSBXLBSWQTAJ-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.98
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate

(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 9011202) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID9011202
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCSc1ccc(COC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-21(2,3)16-9-11-22(12-10-16)19(26)24(20(27)23-22)13-18(25)28-14-15-5-7-17(29-4)8-6-15/h5-8,16H,9-14H2,1-4H3,(H,23,27)
InChIKeyAAXSBXLBSWQTAJ-UHFFFAOYSA-N
XLogP3.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 9011202) is (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is CSc1ccc(COC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is AAXSBXLBSWQTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-21(2,3)16-9-11-22(12-10-16)19(26)24(20(27)23-22)13-18(25)28-14-15-5-7-17(29-4)8-6-15/h5-8,16H,9-14H2,1-4H3,(H,23,27).
What are the key properties of (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 418.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 9011202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).