N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine

C17H22N6O2 — CID 137345797

IUPACN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCNCc1nnc(NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)o1
InChIInChI=1S/C17H22N6O2/c1-17(2,3)12-7-5-11(6-8-12)15-20-13(25-23-15)10-19-16-22-21-14(24-16)9-18-4/h5-8,18H,9-10H2,1-4H3,(H,19,22)
InChIKeyQQHIPABCBOQALZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.75
Rot. Bonds6

About N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 137345797) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
PubChem CID137345797
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
SMILESCNCc1nnc(NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)o1
InChIInChI=1S/C17H22N6O2/c1-17(2,3)12-7-5-11(6-8-12)15-20-13(25-23-15)10-19-16-22-21-14(24-16)9-18-4/h5-8,18H,9-10H2,1-4H3,(H,19,22)
InChIKeyQQHIPABCBOQALZ-UHFFFAOYSA-N
XLogP2.75
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
N-[(4-tert-butylphenyl)methyl]-5-ethyl-1,3,4-oxadiazol-2-amine
CID 72904267
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzamide
CID 6492243
5-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one
CID 136666197
3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869
N-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 75530724
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 100608810
N-[4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]phenyl]acetamide
CID 17101470
2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 132663051
4-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzoic acid
CID 30029077
N-methyl-1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methanamine;dihydrochloride
CID 54592854
4-tert-butyl-N-[[3-(2,6-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 14675688

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine (CID 137345797) is N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine is CNCc1nnc(NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)o1.
What is the InChIKey of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is QQHIPABCBOQALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-17(2,3)12-7-5-11(6-8-12)15-20-13(25-23-15)10-19-16-22-21-14(24-16)9-18-4/h5-8,18H,9-10H2,1-4H3,(H,19,22).
What are the key properties of N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine?
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 342.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 137345797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).