N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine

C17H23BN2O2S — CID 144672248

IUPACN,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine
SMILESCNc1c(C)nsc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H23BN2O2S/c1-11-14(19-6)15(23-20-11)12-7-9-13(10-8-12)18-21-16(2,3)17(4,5)22-18/h7-10,19H,1-6H3
InChIKeyDADIEYDOZIDCAD-UHFFFAOYSA-N
MW330.26 g/mol
LogP3.46
Rot. Bonds3

About N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine

N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine (PubChem CID 144672248) has the molecular formula C17H23BN2O2S and a molecular weight of 330.26 g/mol. Its IUPAC name is N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine.

Molecular Properties

Compound NameN,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine
PubChem CID144672248
Molecular FormulaC17H23BN2O2S
Molecular Weight330.26 g/mol
Exact Mass330.16
IUPAC NameN,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine
SMILESCNc1c(C)nsc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H23BN2O2S/c1-11-14(19-6)15(23-20-11)12-7-9-13(10-8-12)18-21-16(2,3)17(4,5)22-18/h7-10,19H,1-6H3
InChIKeyDADIEYDOZIDCAD-UHFFFAOYSA-N
XLogP3.46
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine?
The IUPAC name of N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine (CID 144672248) is N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine.
What is the SMILES notation for N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine?
The canonical SMILES for N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine is CNc1c(C)nsc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine?
The InChIKey is DADIEYDOZIDCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2S/c1-11-14(19-6)15(23-20-11)12-7-9-13(10-8-12)18-21-16(2,3)17(4,5)22-18/h7-10,19H,1-6H3.
What are the key properties of N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine?
N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine has a molecular weight of 330.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-amine is sourced from PubChem (CID 144672248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).