2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole

C21H32BN3O3 — CID 123809246

IUPAC2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCN(CC3C=CC(B4OC(C)(C)C(C)(C)O4)=CC3)CC2)o1
InChIInChI=1S/C21H32BN3O3/c1-15-23-24-19(26-15)17-10-12-25(13-11-17)14-16-6-8-18(9-7-16)22-27-20(2,3)21(4,5)28-22/h6,8-9,16-17H,7,10-14H2,1-5H3
InChIKeyCSMJSYUCGFTKOW-UHFFFAOYSA-N
MW385.32 g/mol
LogP3.69
Rot. Bonds4

About 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole

2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole (PubChem CID 123809246) has the molecular formula C21H32BN3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
PubChem CID123809246
Molecular FormulaC21H32BN3O3
Molecular Weight385.32 g/mol
Exact Mass385.25
IUPAC Name2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
SMILESCc1nnc(C2CCN(CC3C=CC(B4OC(C)(C)C(C)(C)O4)=CC3)CC2)o1
InChIInChI=1S/C21H32BN3O3/c1-15-23-24-19(26-15)17-10-12-25(13-11-17)14-16-6-8-18(9-7-16)22-27-20(2,3)21(4,5)28-22/h6,8-9,16-17H,7,10-14H2,1-5H3
InChIKeyCSMJSYUCGFTKOW-UHFFFAOYSA-N
XLogP3.69
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole (CID 123809246) is 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole is Cc1nnc(C2CCN(CC3C=CC(B4OC(C)(C)C(C)(C)O4)=CC3)CC2)o1.
What is the InChIKey of 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
The InChIKey is CSMJSYUCGFTKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BN3O3/c1-15-23-24-19(26-15)17-10-12-25(13-11-17)14-16-6-8-18(9-7-16)22-27-20(2,3)21(4,5)28-22/h6,8-9,16-17H,7,10-14H2,1-5H3.
What are the key properties of 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole?
2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole has a molecular weight of 385.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-2,4-dien-1-yl]methyl]piperidin-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 123809246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).