5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C21H28BN3O4 — CID 162725275

IUPAC5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1noc(C2(C)CC2)n1
InChIInChI=1S/C21H28BN3O4/c1-13-11-15(22-28-19(2,3)20(4,5)29-22)8-7-14(13)12-23-17(26)16-24-18(27-25-16)21(6)9-10-21/h7-8,11H,9-10,12H2,1-6H3,(H,23,26)
InChIKeyDZFPLGDHYWHIBS-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.66
Rot. Bonds5

About 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 162725275) has the molecular formula C21H28BN3O4 and a molecular weight of 397.28 g/mol. Its IUPAC name is 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID162725275
Molecular FormulaC21H28BN3O4
Molecular Weight397.28 g/mol
Exact Mass397.22
IUPAC Name5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1noc(C2(C)CC2)n1
InChIInChI=1S/C21H28BN3O4/c1-13-11-15(22-28-19(2,3)20(4,5)29-22)8-7-14(13)12-23-17(26)16-24-18(27-25-16)21(6)9-10-21/h7-8,11H,9-10,12H2,1-6H3,(H,23,26)
InChIKeyDZFPLGDHYWHIBS-UHFFFAOYSA-N
XLogP2.66
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Related Compounds

5-tert-butyl-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 162725070
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
(2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 162725371
benzyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 162725056
3-tert-butyl-N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;ethane
CID 171803793
N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
2-tert-butyl-3-[4-[3-methyl-4-[[[5-(1-methylcyclopropyl)-1,2,4-oxadiazole-3-carbonyl]amino]methyl]phenyl]-3-pyridinyl]piperidine-1-carboxylic acid
CID 175499794
3-tert-butyl-N-[[2-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803603
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 140927921
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786
methyl 2-(methylaminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 140797231

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 162725275) is 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)c1noc(C2(C)CC2)n1.
What is the InChIKey of 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is DZFPLGDHYWHIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BN3O4/c1-13-11-15(22-28-19(2,3)20(4,5)29-22)8-7-14(13)12-23-17(26)16-24-18(27-25-16)21(6)9-10-21/h7-8,11H,9-10,12H2,1-6H3,(H,23,26).
What are the key properties of 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 397.28 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylcyclopropyl)-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 162725275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).