ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

C32H41BN2O5S — CID 68559919

IUPACethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3cc(C)ccc3OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C)cs2)CC1
InChIInChI=1S/C32H41BN2O5S/c1-8-37-29(36)23-13-15-35(16-14-23)30-34-27(20-41-30)26-17-21(2)9-12-28(26)38-19-24-10-11-25(18-22(24)3)33-39-31(4,5)32(6,7)40-33/h9-12,17-18,20,23H,8,13-16,19H2,1-7H3
InChIKeyOPWXTFILHWNCLF-UHFFFAOYSA-N
MW576.57 g/mol
LogP6.08
Rot. Bonds8

About ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 68559919) has the molecular formula C32H41BN2O5S and a molecular weight of 576.57 g/mol. Its IUPAC name is ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
PubChem CID68559919
Molecular FormulaC32H41BN2O5S
Molecular Weight576.57 g/mol
Exact Mass576.28
IUPAC Nameethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2nc(-c3cc(C)ccc3OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C)cs2)CC1
InChIInChI=1S/C32H41BN2O5S/c1-8-37-29(36)23-13-15-35(16-14-23)30-34-27(20-41-30)26-17-21(2)9-12-28(26)38-19-24-10-11-25(18-22(24)3)33-39-31(4,5)32(6,7)40-33/h9-12,17-18,20,23H,8,13-16,19H2,1-7H3
InChIKeyOPWXTFILHWNCLF-UHFFFAOYSA-N
XLogP6.08
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 68559919) is ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2nc(-c3cc(C)ccc3OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3C)cs2)CC1.
What is the InChIKey of ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
The InChIKey is OPWXTFILHWNCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41BN2O5S/c1-8-37-29(36)23-13-15-35(16-14-23)30-34-27(20-41-30)26-17-21(2)9-12-28(26)38-19-24-10-11-25(18-22(24)3)33-39-31(4,5)32(6,7)40-33/h9-12,17-18,20,23H,8,13-16,19H2,1-7H3.
What are the key properties of ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate?
ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 576.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[5-methyl-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 68559919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).