1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone

C24H26N2O3S — CID 46694675

IUPAC1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C24H26N2O3S/c1-17(27)19-10-11-23(28-2)20(13-19)16-30-24-25-14-22(18-7-4-3-5-8-18)26(24)15-21-9-6-12-29-21/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3
InChIKeyIEKRYWAQFYUZDG-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.23
Rot. Bonds8

About 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone

1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone (PubChem CID 46694675) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
PubChem CID46694675
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSc1ncc(-c2ccccc2)n1CC1CCCO1
InChIInChI=1S/C24H26N2O3S/c1-17(27)19-10-11-23(28-2)20(13-19)16-30-24-25-14-22(18-7-4-3-5-8-18)26(24)15-21-9-6-12-29-21/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3
InChIKeyIEKRYWAQFYUZDG-UHFFFAOYSA-N
XLogP5.23
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 18275943
N-(4-acetylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169947
N-(2-methoxyphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetamide
CID 3168723
N-(2-methoxyphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 1169936
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
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-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55486305
5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]-2H-tetrazole
CID 138038590
1-(2,3-dihydroindol-1-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylethanone
CID 55485838
ethyl 2-(N-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylacetyl]anilino)acetate
CID 3168738

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone (CID 46694675) is 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1CSc1ncc(-c2ccccc2)n1CC1CCCO1.
What is the InChIKey of 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
The InChIKey is IEKRYWAQFYUZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-17(27)19-10-11-23(28-2)20(13-19)16-30-24-25-14-22(18-7-4-3-5-8-18)26(24)15-21-9-6-12-29-21/h3-5,7-8,10-11,13-14,21H,6,9,12,15-16H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone?
1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone has a molecular weight of 422.55 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 46694675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).