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

C12H19BN2O3S — CID 130053552

IUPACN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H19BN2O3S/c1-6-9(16)15-10-14-7-8(19-10)13-17-11(2,3)12(4,5)18-13/h7H,6H2,1-5H3,(H,14,15,16)
InChIKeyWORCIVCNJYLILY-UHFFFAOYSA-N
MW282.17 g/mol
LogP1.79
Rot. Bonds3

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

N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 130053552) has the molecular formula C12H19BN2O3S and a molecular weight of 282.17 g/mol. Its IUPAC name is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID130053552
Molecular FormulaC12H19BN2O3S
Molecular Weight282.17 g/mol
Exact Mass282.12
IUPAC NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1
InChIInChI=1S/C12H19BN2O3S/c1-6-9(16)15-10-14-7-8(19-10)13-17-11(2,3)12(4,5)18-13/h7H,6H2,1-5H3,(H,14,15,16)
InChIKeyWORCIVCNJYLILY-UHFFFAOYSA-N
XLogP1.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 51.79
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-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide (CID 130053552) is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide is CCC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1.
What is the InChIKey of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is WORCIVCNJYLILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3S/c1-6-9(16)15-10-14-7-8(19-10)13-17-11(2,3)12(4,5)18-13/h7H,6H2,1-5H3,(H,14,15,16).
What are the key properties of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide?
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 282.17 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 130053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).