5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C19H18N4OS2 — CID 47016364

IUPAC5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1cccc(-n2ccnc2SCCCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C19H18N4OS2/c1-14-5-2-6-15(13-14)23-10-9-20-19(23)26-12-4-8-17-21-18(22-24-17)16-7-3-11-25-16/h2-3,5-7,9-11,13H,4,8,12H2,1H3
InChIKeyNCMRPUSICJIMOI-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.02
Rot. Bonds7

About 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 47016364) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID47016364
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCc1cccc(-n2ccnc2SCCCc2nc(-c3cccs3)no2)c1
InChIInChI=1S/C19H18N4OS2/c1-14-5-2-6-15(13-14)23-10-9-20-19(23)26-12-4-8-17-21-18(22-24-17)16-7-3-11-25-16/h2-3,5-7,9-11,13H,4,8,12H2,1H3
InChIKeyNCMRPUSICJIMOI-UHFFFAOYSA-N
XLogP5.02
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethyl-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 55752579
3-methyl-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46540725
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18171310
3-tert-butyl-5-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,2,4-triazol-4-amine
CID 35520303
5-[3-[1-(3-methylphenyl)tetrazol-5-yl]sulfanylpropyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 16583304
2-ethylsulfanyl-1-(3-methylphenyl)imidazole
CID 52557983
5-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 34655268
N-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 55857526
5-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18201628
7-chloro-3-(2-methoxyethyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 55401057
2-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38014286
3-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propoxy]aniline
CID 61036000

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 47016364) is 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole is Cc1cccc(-n2ccnc2SCCCc2nc(-c3cccs3)no2)c1.
What is the InChIKey of 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is NCMRPUSICJIMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-14-5-2-6-15(13-14)23-10-9-20-19(23)26-12-4-8-17-21-18(22-24-17)16-7-3-11-25-16/h2-3,5-7,9-11,13H,4,8,12H2,1H3.
What are the key properties of 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 382.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 47016364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).