3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole

C14H14N4O2 — CID 104637719

IUPAC3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole
SMILESc1ccc2c(Cc3nc(C4CCCN4)no3)noc2c1
InChIInChI=1S/C14H14N4O2/c1-2-6-12-9(4-1)11(17-19-12)8-13-16-14(18-20-13)10-5-3-7-15-10/h1-2,4,6,10,15H,3,5,7-8H2
InChIKeyFLNXNPQJXLBJIQ-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.23
Rot. Bonds3

About 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole

3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole (PubChem CID 104637719) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole
PubChem CID104637719
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole
SMILESc1ccc2c(Cc3nc(C4CCCN4)no3)noc2c1
InChIInChI=1S/C14H14N4O2/c1-2-6-12-9(4-1)11(17-19-12)8-13-16-14(18-20-13)10-5-3-7-15-10/h1-2,4,6,10,15H,3,5,7-8H2
InChIKeyFLNXNPQJXLBJIQ-UHFFFAOYSA-N
XLogP2.23
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-benzofuran-3-ylmethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 166316805
5-benzyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317448
5-benzyl-3-piperidin-2-yl-1,2,4-oxadiazole
CID 23000756
5-(2-phenylethyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317905
5-[(2-fluorophenyl)methyl]-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916537
5-(3-phenylpropyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317452
3-pyrrolidin-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 63317306
5-(1-benzofuran-2-yl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63317491
5-(2-phenoxyethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916955
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
3-(azepan-2-yl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 103972211
5-(cyclobutylmethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104879874

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole?
The IUPAC name of 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole (CID 104637719) is 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole is c1ccc2c(Cc3nc(C4CCCN4)no3)noc2c1.
What is the InChIKey of 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole?
The InChIKey is FLNXNPQJXLBJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-2-6-12-9(4-1)11(17-19-12)8-13-16-14(18-20-13)10-5-3-7-15-10/h1-2,4,6,10,15H,3,5,7-8H2.
What are the key properties of 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole?
3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole has a molecular weight of 270.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 104637719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).