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

C25H31N3O4S — CID 47094202

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCc1ccc(-c2nc(COC(=O)CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)cs2)cc1
InChIInChI=1S/C25H31N3O4S/c1-16-5-7-17(8-6-16)21-26-19(15-33-21)14-32-20(29)13-28-22(30)25(27-23(28)31)11-9-18(10-12-25)24(2,3)4/h5-8,15,18H,9-14H2,1-4H3,(H,27,31)
InChIKeyRTCRYZINNMBWEH-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.69
Rot. Bonds5

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

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (PubChem CID 47094202) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
PubChem CID47094202
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
SMILESCc1ccc(-c2nc(COC(=O)CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)cs2)cc1
InChIInChI=1S/C25H31N3O4S/c1-16-5-7-17(8-6-16)21-26-19(15-33-21)14-32-20(29)13-28-22(30)25(27-23(28)31)11-9-18(10-12-25)24(2,3)4/h5-8,15,18H,9-14H2,1-4H3,(H,27,31)
InChIKeyRTCRYZINNMBWEH-UHFFFAOYSA-N
XLogP4.69
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.69
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-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 24657434
(4-methylsulfanylphenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011202
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691141
(4-nitrophenyl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 9011182
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 24618721
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55391549
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658014
(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methyl 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
CID 55448616
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-acetamidoacetate
CID 75412679
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
CID 18231050
[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 40746831
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 42982442

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate (CID 47094202) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is Cc1ccc(-c2nc(COC(=O)CN3C(=O)NC4(CCC(C(C)(C)C)CC4)C3=O)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
The InChIKey is RTCRYZINNMBWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-16-5-7-17(8-6-16)21-26-19(15-33-21)14-32-20(29)13-28-22(30)25(27-23(28)31)11-9-18(10-12-25)24(2,3)4/h5-8,15,18H,9-14H2,1-4H3,(H,27,31).
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate has a molecular weight of 469.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-(8-tert-butyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate is sourced from PubChem (CID 47094202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).