1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

C14H17N5O2 — CID 104635155

IUPAC1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(Cc2noc3ccccc23)n1
InChIInChI=1S/C14H17N5O2/c1-19(2)8-10(15)14-16-13(21-18-14)7-11-9-5-3-4-6-12(9)20-17-11/h3-6,10H,7-8,15H2,1-2H3
InChIKeyZSOKFNMORHEWLN-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.36
Rot. Bonds5

About 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine

1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 104635155) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID104635155
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CC(N)c1noc(Cc2noc3ccccc23)n1
InChIInChI=1S/C14H17N5O2/c1-19(2)8-10(15)14-16-13(21-18-14)7-11-9-5-3-4-6-12(9)20-17-11/h3-6,10H,7-8,15H2,1-2H3
InChIKeyZSOKFNMORHEWLN-UHFFFAOYSA-N
XLogP1.36
TPSA94.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 171997378
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635319
3-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62668332
N',N'-dimethyl-1-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635243
1-N-(1,2-benzoxazol-3-yl)-1-N-methylpropane-1,2-diamine
CID 83832884
3-(2-methylpropyl)-1,2-benzoxazole
CID 20826787
N',N'-dimethyl-1-[5-(2,4,4-trimethylpentyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635083
1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61326226
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115004592
2-methoxy-1-[5-(naphthalen-1-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104633735
3-[(5-chloro-1,3,4-oxadiazol-2-yl)methyl]-1,2-benzoxazole
CID 114771031
1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 104635196

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 104635155) is 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CC(N)c1noc(Cc2noc3ccccc23)n1.
What is the InChIKey of 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is ZSOKFNMORHEWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-19(2)8-10(15)14-16-13(21-18-14)7-11-9-5-3-4-6-12(9)20-17-11/h3-6,10H,7-8,15H2,1-2H3.
What are the key properties of 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine?
1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 287.32 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,2-benzoxazol-3-ylmethyl)-1,2,4-oxadiazol-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 104635155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).