6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol

C17H24N4O3 — CID 70718012

IUPAC6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNCCc2nc(Cc3ccccc3)no2)CNCCOC1
InChIInChI=1S/C17H24N4O3/c22-17(12-19-8-9-23-13-17)11-18-7-6-16-20-15(21-24-16)10-14-4-2-1-3-5-14/h1-5,18-19,22H,6-13H2
InChIKeyJBLADPQITNWKPB-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.14
Rot. Bonds7

About 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol

6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol (PubChem CID 70718012) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol
PubChem CID70718012
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol
SMILESOC1(CNCCc2nc(Cc3ccccc3)no2)CNCCOC1
InChIInChI=1S/C17H24N4O3/c22-17(12-19-8-9-23-13-17)11-18-7-6-16-20-15(21-24-16)10-14-4-2-1-3-5-14/h1-5,18-19,22H,6-13H2
InChIKeyJBLADPQITNWKPB-UHFFFAOYSA-N
XLogP0.14
TPSA92.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol (CID 70718012) is 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol is OC1(CNCCc2nc(Cc3ccccc3)no2)CNCCOC1.
What is the InChIKey of 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol?
The InChIKey is JBLADPQITNWKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3/c22-17(12-19-8-9-23-13-17)11-18-7-6-16-20-15(21-24-16)10-14-4-2-1-3-5-14/h1-5,18-19,22H,6-13H2.
What are the key properties of 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol?
6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol has a molecular weight of 332.40 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70718012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).