2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole

C16H16N2O4 — CID 87858757

IUPAC2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(-c2cc3c(OC[C@@H]4CO4)cccc3o2)o1
InChIInChI=1S/C16H16N2O4/c1-9(2)15-17-18-16(22-15)14-6-11-12(20-8-10-7-19-10)4-3-5-13(11)21-14/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNYHSLCYFLMALEK-JTQLQIEISA-N
MW300.31 g/mol
LogP3.38
Rot. Bonds5

About 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole

2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 87858757) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID87858757
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(-c2cc3c(OC[C@@H]4CO4)cccc3o2)o1
InChIInChI=1S/C16H16N2O4/c1-9(2)15-17-18-16(22-15)14-6-11-12(20-8-10-7-19-10)4-3-5-13(11)21-14/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNYHSLCYFLMALEK-JTQLQIEISA-N
XLogP3.38
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole
CID 87858790
2-ethoxy-5-[4-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-1,3,4-oxadiazole
CID 22729263
(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306452
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;hydrochloride
CID 142653320
1-[4-(3,4-dihydro-2H-chromen-6-yl)piperidin-1-yl]-3-[[2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 21306549
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
2-methyl-3-[5-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxypropan-1-ol
CID 163607485
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole
CID 86209722
2-methyl-4-[[(2S)-oxiran-2-yl]methoxy]-1H-indole;sulfane
CID 158839388
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212
ethane;1-[4-(4-methoxy-2-methylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 142942868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole (CID 87858757) is 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(-c2cc3c(OC[C@@H]4CO4)cccc3o2)o1.
What is the InChIKey of 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is NYHSLCYFLMALEK-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9(2)15-17-18-16(22-15)14-6-11-12(20-8-10-7-19-10)4-3-5-13(11)21-14/h3-6,9-10H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 300.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 87858757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).