N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide

C17H21BFN3O4S — CID 171112367

IUPACN-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
SMILESCC(Cc1nsc(NC(=O)c2ccco2)n1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BFN3O4S/c1-10(13(19)18-25-16(2,3)17(4,5)26-18)9-12-20-15(27-22-12)21-14(23)11-7-6-8-24-11/h6-8H,9H2,1-5H3,(H,20,21,22,23)
InChIKeyBKBVBLAFLONLBP-UHFFFAOYSA-N
MW393.25 g/mol
LogP3.80
Rot. Bonds5

About N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide

N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide (PubChem CID 171112367) has the molecular formula C17H21BFN3O4S and a molecular weight of 393.25 g/mol. Its IUPAC name is N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
PubChem CID171112367
Molecular FormulaC17H21BFN3O4S
Molecular Weight393.25 g/mol
Exact Mass393.13
IUPAC NameN-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide
SMILESCC(Cc1nsc(NC(=O)c2ccco2)n1)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H21BFN3O4S/c1-10(13(19)18-25-16(2,3)17(4,5)26-18)9-12-20-15(27-22-12)21-14(23)11-7-6-8-24-11/h6-8H,9H2,1-5H3,(H,20,21,22,23)
InChIKeyBKBVBLAFLONLBP-UHFFFAOYSA-N
XLogP3.80
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide (CID 171112367) is N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide is CC(Cc1nsc(NC(=O)c2ccco2)n1)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
The InChIKey is BKBVBLAFLONLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFN3O4S/c1-10(13(19)18-25-16(2,3)17(4,5)26-18)9-12-20-15(27-22-12)21-14(23)11-7-6-8-24-11/h6-8H,9H2,1-5H3,(H,20,21,22,23).
What are the key properties of N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide?
N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide has a molecular weight of 393.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-1,2,4-thiadiazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 171112367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).