2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

C20H20N4O2S — CID 55390858

IUPAC2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccc2nc(SC(C)c3nnc(-c4ccc(C)cc4)o3)[nH]c2c1
InChIInChI=1S/C20H20N4O2S/c1-4-25-15-9-10-16-17(11-15)22-20(21-16)27-13(3)18-23-24-19(26-18)14-7-5-12(2)6-8-14/h5-11,13H,4H2,1-3H3,(H,21,22)
InChIKeyUGWGYYDMVWHICM-UHFFFAOYSA-N
MW380.47 g/mol
LogP5.17
Rot. Bonds6

About 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole

2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 55390858) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID55390858
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccc2nc(SC(C)c3nnc(-c4ccc(C)cc4)o3)[nH]c2c1
InChIInChI=1S/C20H20N4O2S/c1-4-25-15-9-10-16-17(11-15)22-20(21-16)27-13(3)18-23-24-19(26-18)14-7-5-12(2)6-8-14/h5-11,13H,4H2,1-3H3,(H,21,22)
InChIKeyUGWGYYDMVWHICM-UHFFFAOYSA-N
XLogP5.17
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(1S)-1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40510123
6-ethoxy-2-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]sulfanyl-1H-benzimidazole
CID 99826302
2-[(1S)-1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 40633215
2-(4-ethoxyphenyl)-5-[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-oxadiazole
CID 8913952
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 46629807
2-(4-ethoxyphenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 47073142
2-[(4-methylphenoxy)methyl]-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]-1,3,4-oxadiazole
CID 55602706
5-[(1S)-1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 25417374
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
2-(4-methoxyphenyl)-5-[(1R)-1-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]-1,3,4-oxadiazole
CID 8582003
N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
CID 62577069

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 55390858) is 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is CCOc1ccc2nc(SC(C)c3nnc(-c4ccc(C)cc4)o3)[nH]c2c1.
What is the InChIKey of 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is UGWGYYDMVWHICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-25-15-9-10-16-17(11-15)22-20(21-16)27-13(3)18-23-24-19(26-18)14-7-5-12(2)6-8-14/h5-11,13H,4H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 380.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 55390858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).