3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

C18H22N2O3S — CID 42986807

IUPAC3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c(C)c(C)c1C
InChIInChI=1S/C18H22N2O3S/c1-10-7-14(13(4)12(3)11(10)2)15(21)8-20-16(22)18(19-17(20)23)5-6-24-9-18/h7H,5-6,8-9H2,1-4H3,(H,19,23)
InChIKeyLADJUYHULMAVFI-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.53
Rot. Bonds3

About 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione

3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (PubChem CID 42986807) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
PubChem CID42986807
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c(C)c(C)c1C
InChIInChI=1S/C18H22N2O3S/c1-10-7-14(13(4)12(3)11(10)2)15(21)8-20-16(22)18(19-17(20)23)5-6-24-9-18/h7H,5-6,8-9H2,1-4H3,(H,19,23)
InChIKeyLADJUYHULMAVFI-UHFFFAOYSA-N
XLogP2.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-3-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31995338
3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42986805
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979435
3-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 42979901
3-[2-(2-methylphenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47056760
3-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43034189
N-benzyl-2-[(5R)-2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl]acetamide
CID 2460368
N-benzyl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 4878898
(5R)-3-(2-methoxyethyl)-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 35422277
(5R)-3-[2-[(2R)-2-methylmorpholin-4-yl]-2-oxoethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 37134490
N-benzhydryl-2-(2,4-dioxo-7-thia-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
CID 42979649
3-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7609704

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione (CID 42986807) is 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC3(CCSC3)C2=O)c(C)c(C)c1C.
What is the InChIKey of 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
The InChIKey is LADJUYHULMAVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-10-7-14(13(4)12(3)11(10)2)15(21)8-20-16(22)18(19-17(20)23)5-6-24-9-18/h7H,5-6,8-9H2,1-4H3,(H,19,23).
What are the key properties of 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione?
3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione has a molecular weight of 346.45 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]-7-thia-1,3-diazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 42986807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).