N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide

C20H21FN4O2 — CID 167918481

IUPACN-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)(C)Cc1nc(-c2cccc(C(=O)Nc3cc(F)ccc3N)c2)no1
InChIInChI=1S/C20H21FN4O2/c1-20(2,3)11-17-24-18(25-27-17)12-5-4-6-13(9-12)19(26)23-16-10-14(21)7-8-15(16)22/h4-10H,11,22H2,1-3H3,(H,23,26)
InChIKeyZEOBFSGTBJOYQI-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.30
Rot. Bonds4

About N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide

N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 167918481) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID167918481
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC NameN-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCC(C)(C)Cc1nc(-c2cccc(C(=O)Nc3cc(F)ccc3N)c2)no1
InChIInChI=1S/C20H21FN4O2/c1-20(2,3)11-17-24-18(25-27-17)12-5-4-6-13(9-12)19(26)23-16-10-14(21)7-8-15(16)22/h4-10H,11,22H2,1-3H3,(H,23,26)
InChIKeyZEOBFSGTBJOYQI-UHFFFAOYSA-N
XLogP4.30
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-pyrrolidin-3-ylbenzamide
CID 119452479
2-[[3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoyl]-methylamino]acetic acid
CID 119346450
N-(3-amino-2,2-dimethylpropyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-methylbenzamide;hydrochloride
CID 119655283
acetamide;[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 145151193
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-(2-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119557781
3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 146132939
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(2,4-difluorophenyl)benzamide
CID 50779088
[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl acetate
CID 129267909
4-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 54595268
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropanehydrazide
CID 67071022
N-(2,4-difluorophenyl)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100754817

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 167918481) is N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide is CC(C)(C)Cc1nc(-c2cccc(C(=O)Nc3cc(F)ccc3N)c2)no1.
What is the InChIKey of N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is ZEOBFSGTBJOYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-20(2,3)11-17-24-18(25-27-17)12-5-4-6-13(9-12)19(26)23-16-10-14(21)7-8-15(16)22/h4-10H,11,22H2,1-3H3,(H,23,26).
What are the key properties of N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 368.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-fluorophenyl)-3-[5-(2,2-dimethylpropyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 167918481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).