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

C17H18N2O4 — CID 87858790

IUPAC2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc(-c2cc3c(OC[C@@H]4CO4)cccc3o2)o1
InChIInChI=1S/C17H18N2O4/c1-10(2)6-16-18-19-17(23-16)15-7-12-13(21-9-11-8-20-11)4-3-5-14(12)22-15/h3-5,7,10-11H,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyVSXZHDDMUVBSQT-NSHDSACASA-N
MW314.34 g/mol
LogP3.46
Rot. Bonds6

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

2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole (PubChem CID 87858790) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole
PubChem CID87858790
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc(-c2cc3c(OC[C@@H]4CO4)cccc3o2)o1
InChIInChI=1S/C17H18N2O4/c1-10(2)6-16-18-19-17(23-16)15-7-12-13(21-9-11-8-20-11)4-3-5-14(12)22-15/h3-5,7,10-11H,6,8-9H2,1-2H3/t11-/m0/s1
InChIKeyVSXZHDDMUVBSQT-NSHDSACASA-N
XLogP3.46
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-5-propan-2-yl-1,3,4-oxadiazole
CID 87858757
2-ethoxy-5-[4-(oxiran-2-ylmethoxy)-1-benzofuran-2-yl]-1,3,4-oxadiazole
CID 22729263
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol;hydrochloride
CID 142653320
(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
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
2-methyl-4-(oxiran-2-ylmethoxy)-1,3-benzoxazole
CID 86209722
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
2-methyl-3-[5-(oxiran-2-ylmethoxy)naphthalen-1-yl]oxypropan-1-ol
CID 163607485
[5-[4-[3-[4-[(2E,5Z)-6,7-dichloroocta-2,5,7-trien-3-yl]piperidin-1-yl]propoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]methanol
CID 174114527
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212
(2S)-1-[4-(3,4-dimethylphenyl)piperidin-1-yl]-3-[[2-(5-methyl-1,3-oxazol-2-yl)-1-benzofuran-4-yl]oxy]propan-2-ol
CID 58825300

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole (CID 87858790) is 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole is CC(C)Cc1nnc(-c2cc3c(OC[C@@H]4CO4)cccc3o2)o1.
What is the InChIKey of 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole?
The InChIKey is VSXZHDDMUVBSQT-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10(2)6-16-18-19-17(23-16)15-7-12-13(21-9-11-8-20-11)4-3-5-14(12)22-15/h3-5,7,10-11H,6,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole?
2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole has a molecular weight of 314.34 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-5-[4-[[(2S)-oxiran-2-yl]methoxy]-1-benzofuran-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 87858790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).