2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide

C21H23FN4O2 — CID 86930943

IUPAC2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(-c2noc(CNc3ccccc3C(=O)NCC(C)C)n2)cc1F
InChIInChI=1S/C21H23FN4O2/c1-13(2)11-24-21(27)16-6-4-5-7-18(16)23-12-19-25-20(26-28-19)15-9-8-14(3)17(22)10-15/h4-10,13,23H,11-12H2,1-3H3,(H,24,27)
InChIKeyVKGRJBICZCVLED-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.18
Rot. Bonds7

About 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide

2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide (PubChem CID 86930943) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide
PubChem CID86930943
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide
SMILESCc1ccc(-c2noc(CNc3ccccc3C(=O)NCC(C)C)n2)cc1F
InChIInChI=1S/C21H23FN4O2/c1-13(2)11-24-21(27)16-6-4-5-7-18(16)23-12-19-25-20(26-28-19)15-9-8-14(3)17(22)10-15/h4-10,13,23H,11-12H2,1-3H3,(H,24,27)
InChIKeyVKGRJBICZCVLED-UHFFFAOYSA-N
XLogP4.18
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-methyl-N-[2-(2-methylpropylcarbamoyl)phenyl]benzamide
CID 34732619
4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methoxyphenyl)benzamide
CID 86919033
2-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 61273245
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-hydroxyphenyl)propanamide
CID 51089496
methyl 2-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzoate
CID 55437661
1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345348
N-ethyl-4-methyl-3-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 99631138
2-O-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505392
3-methyl-N-(2-methylpropyl)-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylamino]benzamide
CID 49433378
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 38140129
N-benzyl-2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 55571061
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447019

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide (CID 86930943) is 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide is Cc1ccc(-c2noc(CNc3ccccc3C(=O)NCC(C)C)n2)cc1F.
What is the InChIKey of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is VKGRJBICZCVLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13(2)11-24-21(27)16-6-4-5-7-18(16)23-12-19-25-20(26-28-19)15-9-8-14(3)17(22)10-15/h4-10,13,23H,11-12H2,1-3H3,(H,24,27).
What are the key properties of 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide?
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 382.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 86930943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).