2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine

C11H11N5O2 — CID 106394010

IUPAC2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCc3ncon3)oc2c1
InChIInChI=1S/C11H11N5O2/c12-7-1-2-8-9(5-7)18-11(15-8)13-4-3-10-14-6-17-16-10/h1-2,5-6H,3-4,12H2,(H,13,15)
InChIKeyCWCHACRAYLUCCI-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.45
Rot. Bonds4

About 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine

2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine (PubChem CID 106394010) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine.

Molecular Properties

Compound Name2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
PubChem CID106394010
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
SMILESNc1ccc2nc(NCCc3ncon3)oc2c1
InChIInChI=1S/C11H11N5O2/c12-7-1-2-8-9(5-7)18-11(15-8)13-4-3-10-14-6-17-16-10/h1-2,5-6H,3-4,12H2,(H,13,15)
InChIKeyCWCHACRAYLUCCI-UHFFFAOYSA-N
XLogP1.45
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
CID 106393409
2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,4-diamine
CID 114183136
2-chloro-1-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,4-diamine
CID 106394049
2-N-[2-(1-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine
CID 106104020
2-[(6-amino-1,3-benzoxazol-2-yl)amino]ethylurea
CID 83116991
2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3,4-oxadiazole-2,5-diamine
CID 106413115
2-N-(3-propoxypropyl)-1,3-benzoxazole-2,6-diamine
CID 82941930
2-[3-[(6-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308873
2-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79890232
2-N-(2-thiomorpholin-4-ylethyl)-1,3-benzoxazole-2,6-diamine
CID 106324737
2-N-(3-methylsulfinylbutyl)-1,3-benzoxazole-2,6-diamine
CID 113490368
2-N-(cyclohexylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79891086

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The IUPAC name of 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine (CID 106394010) is 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine.
What is the SMILES notation for 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The canonical SMILES for 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine is Nc1ccc2nc(NCCc3ncon3)oc2c1.
What is the InChIKey of 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
The InChIKey is CWCHACRAYLUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-7-1-2-8-9(5-7)18-11(15-8)13-4-3-10-14-6-17-16-10/h1-2,5-6H,3-4,12H2,(H,13,15).
What are the key properties of 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine?
2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine has a molecular weight of 245.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1,3-benzoxazole-2,6-diamine is sourced from PubChem (CID 106394010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).