N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C21H28BFN2O3S — CID 87518677

IUPACN-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(C)(C)c1cnc(NC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)s1
InChIInChI=1S/C21H28BFN2O3S/c1-19(2,3)16-12-24-18(29-16)25-17(26)10-13-8-9-14(11-15(13)23)22-27-20(4,5)21(6,7)28-22/h8-9,11-12H,10H2,1-7H3,(H,24,25,26)
InChIKeyVCQRJUKNPPIZKE-UHFFFAOYSA-N
MW418.34 g/mol
LogP4.06
Rot. Bonds4

About N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 87518677) has the molecular formula C21H28BFN2O3S and a molecular weight of 418.34 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID87518677
Molecular FormulaC21H28BFN2O3S
Molecular Weight418.34 g/mol
Exact Mass418.19
IUPAC NameN-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCC(C)(C)c1cnc(NC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)s1
InChIInChI=1S/C21H28BFN2O3S/c1-19(2,3)16-12-24-18(29-16)25-17(26)10-13-8-9-14(11-15(13)23)22-27-20(4,5)21(6,7)28-22/h8-9,11-12H,10H2,1-7H3,(H,24,25,26)
InChIKeyVCQRJUKNPPIZKE-UHFFFAOYSA-N
XLogP4.06
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.06
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-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 87518677) is N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is CC(C)(C)c1cnc(NC(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)s1.
What is the InChIKey of N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is VCQRJUKNPPIZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN2O3S/c1-19(2,3)16-12-24-18(29-16)25-17(26)10-13-8-9-14(11-15(13)23)22-27-20(4,5)21(6,7)28-22/h8-9,11-12H,10H2,1-7H3,(H,24,25,26).
What are the key properties of N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 418.34 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3-thiazol-2-yl)-2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 87518677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).