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

C22H33BClN3O4 — CID 171803793

IUPAC3-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
SMILESCC.CC(C)(C)c1noc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)n1
InChIInChI=1S/C20H27BClN3O4.C2H6/c1-18(2,3)17-24-16(27-25-17)15(26)23-11-12-8-9-13(10-14(12)22)21-28-19(4,5)20(6,7)29-21;1-2/h8-10H,11H2,1-7H3,(H,23,26);1-2H3
InChIKeyPUXYVKKIUPTPCQ-UHFFFAOYSA-N
MW449.79 g/mol
LogP4.28
Rot. Bonds4

About 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

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 (PubChem CID 171803793) has the molecular formula C22H33BClN3O4 and a molecular weight of 449.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID171803793
Molecular FormulaC22H33BClN3O4
Molecular Weight449.79 g/mol
Exact Mass449.23
IUPAC Name3-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
SMILESCC.CC(C)(C)c1noc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)n1
InChIInChI=1S/C20H27BClN3O4.C2H6/c1-18(2,3)17-24-16(27-25-17)15(26)23-11-12-8-9-13(10-14(12)22)21-28-19(4,5)20(6,7)29-21;1-2/h8-10H,11H2,1-7H3,(H,23,26);1-2H3
InChIKeyPUXYVKKIUPTPCQ-UHFFFAOYSA-N
XLogP4.28
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.79
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
N-[[4-[2-(2-aminophenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-chlorophenyl]methyl]-3-tert-butyl-1,2,4-oxadiazole-5-carboxamide
CID 171803442
N-[[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanecarboxamide
CID 140923263
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
3-tert-butyl-N-[[2-chloro-4-[2-(2-methyl-3-oxopyridazin-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 171803773
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
(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
2-methoxy-N-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzamide
CID 140927921
tert-butyl N-[[4-(2-chloro-5-methylpyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloro-5-methylpyrimidine
CID 161443949
1-[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
CID 53490120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC(C)(C)c1noc(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)n1.
What is the InChIKey of 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?
The InChIKey is PUXYVKKIUPTPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BClN3O4.C2H6/c1-18(2,3)17-24-16(27-25-17)15(26)23-11-12-8-9-13(10-14(12)22)21-28-19(4,5)20(6,7)29-21;1-2/h8-10H,11H2,1-7H3,(H,23,26);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 449.79 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171803793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).