(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione

C21H28N4O5 — CID 97098327

IUPAC(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCC[C@]1(C)NC(=O)N(Cc2nc(-c3ccc(OC)cc3OC)no2)C1=O
InChIInChI=1S/C21H28N4O5/c1-5-6-7-8-11-21(2)19(26)25(20(27)23-21)13-17-22-18(24-30-17)15-10-9-14(28-3)12-16(15)29-4/h9-10,12H,5-8,11,13H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyBLYMQOGLFLMPSE-NRFANRHFSA-N
MW416.48 g/mol
LogP3.53
Rot. Bonds10

About (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione

(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione (PubChem CID 97098327) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione
PubChem CID97098327
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione
SMILESCCCCCC[C@]1(C)NC(=O)N(Cc2nc(-c3ccc(OC)cc3OC)no2)C1=O
InChIInChI=1S/C21H28N4O5/c1-5-6-7-8-11-21(2)19(26)25(20(27)23-21)13-17-22-18(24-30-17)15-10-9-14(28-3)12-16(15)29-4/h9-10,12H,5-8,11,13H2,1-4H3,(H,23,27)/t21-/m0/s1
InChIKeyBLYMQOGLFLMPSE-NRFANRHFSA-N
XLogP3.53
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-butyl-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 55412063
(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 92786855
3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 55411798
(5R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-[2-(4-methoxyphenyl)ethyl]-5-methylimidazolidine-2,4-dione
CID 40891442
(5R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 124631510
3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5,5-dipropylimidazolidine-2,4-dione
CID 32546193
5-butyl-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 55327621
5-(3,4-dimethoxyphenyl)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 47094335
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 43038665
N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylpropan-1-amine
CID 78822364
3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 47094332
ethyl (2Z)-2-[3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353980

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione (CID 97098327) is (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione is CCCCCC[C@]1(C)NC(=O)N(Cc2nc(-c3ccc(OC)cc3OC)no2)C1=O.
What is the InChIKey of (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
The InChIKey is BLYMQOGLFLMPSE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-6-7-8-11-21(2)19(26)25(20(27)23-21)13-17-22-18(24-30-17)15-10-9-14(28-3)12-16(15)29-4/h9-10,12H,5-8,11,13H2,1-4H3,(H,23,27)/t21-/m0/s1.
What are the key properties of (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione?
(5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione has a molecular weight of 416.48 g/mol, XLogP of 3.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-hexyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 97098327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).