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

C13H19BN2O3S — CID 130053543

IUPACN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cnc(NC(=O)C3CC3)s2)OC1(C)C
InChIInChI=1S/C13H19BN2O3S/c1-12(2)13(3,4)19-14(18-12)9-7-15-11(20-9)16-10(17)8-5-6-8/h7-8H,5-6H2,1-4H3,(H,15,16,17)
InChIKeyOEQJBFZANBCARV-UHFFFAOYSA-N
MW294.19 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]cyclopropanecarboxamide

N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 130053543) has the molecular formula C13H19BN2O3S and a molecular weight of 294.19 g/mol. Its IUPAC name is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID130053543
Molecular FormulaC13H19BN2O3S
Molecular Weight294.19 g/mol
Exact Mass294.12
IUPAC NameN-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cnc(NC(=O)C3CC3)s2)OC1(C)C
InChIInChI=1S/C13H19BN2O3S/c1-12(2)13(3,4)19-14(18-12)9-7-15-11(20-9)16-10(17)8-5-6-8/h7-8H,5-6H2,1-4H3,(H,15,16,17)
InChIKeyOEQJBFZANBCARV-UHFFFAOYSA-N
XLogP1.79
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
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]cyclopropanecarboxamide?
The IUPAC name of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 130053543) is N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide is CC1(C)OB(c2cnc(NC(=O)C3CC3)s2)OC1(C)C.
What is the InChIKey of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is OEQJBFZANBCARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O3S/c1-12(2)13(3,4)19-14(18-12)9-7-15-11(20-9)16-10(17)8-5-6-8/h7-8H,5-6H2,1-4H3,(H,15,16,17).
What are the key properties of N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 294.19 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]cyclopropanecarboxamide is sourced from PubChem (CID 130053543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).