N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide

C15H20BF2NO3S — CID 166174801

IUPACN-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NC3CC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C15H20BF2NO3S/c1-13(2)14(3,4)22-16(21-13)9-5-11(23-8-9)12(20)19-10-6-15(17,18)7-10/h5,8,10H,6-7H2,1-4H3,(H,19,20)
InChIKeyXUOUCEGDZDCZPB-UHFFFAOYSA-N
MW343.20 g/mol
LogP2.57
Rot. Bonds3

About N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide

N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (PubChem CID 166174801) has the molecular formula C15H20BF2NO3S and a molecular weight of 343.20 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
PubChem CID166174801
Molecular FormulaC15H20BF2NO3S
Molecular Weight343.20 g/mol
Exact Mass343.12
IUPAC NameN-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide
SMILESCC1(C)OB(c2csc(C(=O)NC3CC(F)(F)C3)c2)OC1(C)C
InChIInChI=1S/C15H20BF2NO3S/c1-13(2)14(3,4)22-16(21-13)9-5-11(23-8-9)12(20)19-10-6-15(17,18)7-10/h5,8,10H,6-7H2,1-4H3,(H,19,20)
InChIKeyXUOUCEGDZDCZPB-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-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-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide (CID 166174801) is N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is CC1(C)OB(c2csc(C(=O)NC3CC(F)(F)C3)c2)OC1(C)C.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
The InChIKey is XUOUCEGDZDCZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BF2NO3S/c1-13(2)14(3,4)22-16(21-13)9-5-11(23-8-9)12(20)19-10-6-15(17,18)7-10/h5,8,10H,6-7H2,1-4H3,(H,19,20).
What are the key properties of N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide?
N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide has a molecular weight of 343.20 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 166174801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).