N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide

C17H23N3O3 — CID 135464135

IUPACN-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide
SMILESCC(C)(C)c1cc(-c2nc(NC=O)no2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H23N3O3/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-19-15(18-9-21)20-23-14/h7-9,22H,1-6H3,(H,18,20,21)
InChIKeyNTMIMCDDYWWTML-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.61
Rot. Bonds3

About N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide

N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide (PubChem CID 135464135) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide.

Molecular Properties

Compound NameN-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide
PubChem CID135464135
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide
SMILESCC(C)(C)c1cc(-c2nc(NC=O)no2)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H23N3O3/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-19-15(18-9-21)20-23-14/h7-9,22H,1-6H3,(H,18,20,21)
InChIKeyNTMIMCDDYWWTML-UHFFFAOYSA-N
XLogP3.61
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-Di-tert-butyl-4-(3-methyl-[1,2,4]oxadiazol-5-yl)-phenol
CID 135449128
2,6-Di-tert-butyl-4-(3-chloromethyl-[1,2,4]oxadiazol-5-yl)-phenol
CID 135499967
2,6-Ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol;hydrochloride
CID 136179539
4-(3-Amino-[1,2,4]oxadiazol-5-yl)-2,6-di-tert-butyl-phenol
CID 135400958
N-[5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-[1,2,4]oxadiazol-3-yl]-formimidic acid ethyl ester
CID 135543619
2,6-Bis(1,1-dimethylethyl)-4-[3-[(methylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 135474336
2,6-Bis(1,1-dimethylethyl)-4-[3-(1-pyrrolidinylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 135492550
4-[3-(Dimethylamino)-1,2,4-oxadiazol-5-yl]-2,6-bis(1,1-dimethylethyl)phenol
CID 135524538
N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]acetamide
CID 135525237
2-[3-(Dimethylamino)-1,2,4-oxadiazol-5-yl]-6-(methylaminomethyl)phenol
CID 166635159
2,6-Di-tert-butyl-4-(3-dimethylaminomethyl-[1,2,4]oxadiazol-5-yl)-phenol; hydrochloride
CID 135492488
ethyl N-[5-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1,2,4-oxadiazol-3-yl]methanimidoate
CID 136038673

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide?
The IUPAC name of N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide (CID 135464135) is N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide.
What is the SMILES notation for N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide?
The canonical SMILES for N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide is CC(C)(C)c1cc(-c2nc(NC=O)no2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide?
The InChIKey is NTMIMCDDYWWTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-16(2,3)11-7-10(8-12(13(11)22)17(4,5)6)14-19-15(18-9-21)20-23-14/h7-9,22H,1-6H3,(H,18,20,21).
What are the key properties of N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide?
N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide has a molecular weight of 317.39 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide is sourced from PubChem (CID 135464135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).