4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

C22H18N4O3 — CID 44579864

IUPAC4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5nnco5)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C22H18N4O3/c27-21-15-3-1-2-4-16(15)22(29-21)9-7-13(8-10-22)19-24-17-6-5-14(11-18(17)25-19)20-26-23-12-28-20/h1-6,11-13H,7-10H2,(H,24,25)
InChIKeyQZIXVISETJLATJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.34
Rot. Bonds2

About 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one

4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (PubChem CID 44579864) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
PubChem CID44579864
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
SMILESO=C1OC2(CCC(c3nc4ccc(-c5nnco5)cc4[nH]3)CC2)c2ccccc21
InChIInChI=1S/C22H18N4O3/c27-21-15-3-1-2-4-16(15)22(29-21)9-7-13(8-10-22)19-24-17-6-5-14(11-18(17)25-19)20-26-23-12-28-20/h1-6,11-13H,7-10H2,(H,24,25)
InChIKeyQZIXVISETJLATJ-UHFFFAOYSA-N
XLogP4.34
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The IUPAC name of 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one (CID 44579864) is 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is O=C1OC2(CCC(c3nc4ccc(-c5nnco5)cc4[nH]3)CC2)c2ccccc21.
What is the InChIKey of 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
The InChIKey is QZIXVISETJLATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c27-21-15-3-1-2-4-16(15)22(29-21)9-7-13(8-10-22)19-24-17-6-5-14(11-18(17)25-19)20-26-23-12-28-20/h1-6,11-13H,7-10H2,(H,24,25).
What are the key properties of 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one?
4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one has a molecular weight of 386.41 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one is sourced from PubChem (CID 44579864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).