3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

C20H24N4O3S — CID 55857235

IUPAC3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H24N4O3S/c25-18-13-21-19(26)23(18)9-5-11-28-20-22-12-17(15-6-2-1-3-7-15)24(20)14-16-8-4-10-27-16/h1-3,6-7,12,16H,4-5,8-11,13-14H2,(H,21,26)
InChIKeyGFACDYZHFIMSQA-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.76
Rot. Bonds8

About 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione

3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (PubChem CID 55857235) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
PubChem CID55857235
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CCCSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H24N4O3S/c25-18-13-21-19(26)23(18)9-5-11-28-20-22-12-17(15-6-2-1-3-7-15)24(20)14-16-8-4-10-27-16/h1-3,6-7,12,16H,4-5,8-11,13-14H2,(H,21,26)
InChIKeyGFACDYZHFIMSQA-UHFFFAOYSA-N
XLogP2.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylethyl]pyrrolidine-2,5-dione
CID 30805113
1-[[(2S)-oxolan-2-yl]methyl]-2-[[(2S)-oxolan-2-yl]methylsulfanyl]-5-phenylimidazole
CID 94578664
3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 51319699
1,1-dioxo-2-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethyl]-1,2-benzothiazol-3-one
CID 24591731
5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-2H-tetrazole
CID 138038590
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135459349
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-propylacetamide
CID 17440346
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55485838
5-tert-butyl-3-[[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35364425
2-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309517

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione (CID 55857235) is 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CCCSc1ncc(-c2ccccc2)n1CC1CCCO1.
What is the InChIKey of 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
The InChIKey is GFACDYZHFIMSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c25-18-13-21-19(26)23(18)9-5-11-28-20-22-12-17(15-6-2-1-3-7-15)24(20)14-16-8-4-10-27-16/h1-3,6-7,12,16H,4-5,8-11,13-14H2,(H,21,26).
What are the key properties of 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione?
3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione has a molecular weight of 400.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropyl]imidazolidine-2,4-dione is sourced from PubChem (CID 55857235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).