3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

C20H18N4OS — CID 38873947

IUPAC3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(-c2ccccc2)cnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C20H18N4OS/c1-24-17(16-10-6-3-7-11-16)13-21-20(24)26-14-19-22-18(23-25-19)12-15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3
InChIKeyUCFTVGDKBDMOQI-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.35
Rot. Bonds6

About 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38873947) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38873947
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCn1c(-c2ccccc2)cnc1SCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C20H18N4OS/c1-24-17(16-10-6-3-7-11-16)13-21-20(24)26-14-19-22-18(23-25-19)12-15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3
InChIKeyUCFTVGDKBDMOQI-UHFFFAOYSA-N
XLogP4.35
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.35
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

3-benzyl-5-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 43075253
5-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2-oxazole
CID 17390633
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 38868994
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 38871235
3-benzyl-5-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38865760
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-4-amine
CID 43075409
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38866363
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
4-methyl-3-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-triazole
CID 138038648
3-benzyl-5-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870953
3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38867066

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 38873947) is 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is Cn1c(-c2ccccc2)cnc1SCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is UCFTVGDKBDMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-24-17(16-10-6-3-7-11-16)13-21-20(24)26-14-19-22-18(23-25-19)12-15-8-4-2-5-9-15/h2-11,13H,12,14H2,1H3.
What are the key properties of 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 362.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(1-methyl-5-phenylimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38873947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).