tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C18H30BN3O4S — CID 66520890

IUPACtert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)s2)CC1
InChIInChI=1S/C18H30BN3O4S/c1-16(2,3)24-15(23)22-10-8-21(9-11-22)14-20-12-13(27-14)19-25-17(4,5)18(6,7)26-19/h12H,8-11H2,1-7H3
InChIKeyHHMJUYNPEVILJL-UHFFFAOYSA-N
MW395.33 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 66520890) has the molecular formula C18H30BN3O4S and a molecular weight of 395.33 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID66520890
Molecular FormulaC18H30BN3O4S
Molecular Weight395.33 g/mol
Exact Mass395.21
IUPAC Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)s2)CC1
InChIInChI=1S/C18H30BN3O4S/c1-16(2,3)24-15(23)22-10-8-21(9-11-22)14-20-12-13(27-14)19-25-17(4,5)18(6,7)26-19/h12H,8-11H2,1-7H3
InChIKeyHHMJUYNPEVILJL-UHFFFAOYSA-N
XLogP2.50
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 66520890) is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)s2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is HHMJUYNPEVILJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BN3O4S/c1-16(2,3)24-15(23)22-10-8-21(9-11-22)14-20-12-13(27-14)19-25-17(4,5)18(6,7)26-19/h12H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 395.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66520890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).