N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide

C19H19BF2N6OS — CID 155489898

IUPACN-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
SMILES[N-]=[N+]=NCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1
InChIInChI=1S/C19H19BF2N6OS/c21-20(22)27-14(7-9-19(29)24-10-2-11-25-26-23)4-5-15(27)13-16-6-8-17(28(16)20)18-3-1-12-30-18/h1,3-6,8,12-13H,2,7,9-11H2,(H,24,29)
InChIKeyZPOKKCUBLPETSH-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.41
Rot. Bonds8

About N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide

N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide (PubChem CID 155489898) has the molecular formula C19H19BF2N6OS and a molecular weight of 428.28 g/mol. Its IUPAC name is N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
PubChem CID155489898
Molecular FormulaC19H19BF2N6OS
Molecular Weight428.28 g/mol
Exact Mass428.14
IUPAC NameN-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide
SMILES[N-]=[N+]=NCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1
InChIInChI=1S/C19H19BF2N6OS/c21-20(22)27-14(7-9-19(29)24-10-2-11-25-26-23)4-5-15(27)13-16-6-8-17(28(16)20)18-3-1-12-30-18/h1,3-6,8,12-13H,2,7,9-11H2,(H,24,29)
InChIKeyZPOKKCUBLPETSH-UHFFFAOYSA-N
XLogP4.41
TPSA85.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide 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-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
The IUPAC name of N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide (CID 155489898) is N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide.
What is the SMILES notation for N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
The canonical SMILES for N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide is [N-]=[N+]=NCCCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4cccs4)n3[B-]2(F)F)C=C1.
What is the InChIKey of N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
The InChIKey is ZPOKKCUBLPETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF2N6OS/c21-20(22)27-14(7-9-19(29)24-10-2-11-25-26-23)4-5-15(27)13-16-6-8-17(28(16)20)18-3-1-12-30-18/h1,3-6,8,12-13H,2,7,9-11H2,(H,24,29).
What are the key properties of N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide?
N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide has a molecular weight of 428.28 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanamide is sourced from PubChem (CID 155489898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).