2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

C22H21FN6O4 — CID 166083829

IUPAC2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc4c(cc3[nH]2)OCO4)n1
InChIInChI=1S/C22H21FN6O4/c23-13-2-1-5-25-16(13)10-26-22(30)17-11-31-21(29-17)4-7-24-6-3-20-27-14-8-18-19(33-12-32-18)9-15(14)28-20/h1-2,5,8-9,11,24H,3-4,6-7,10,12H2,(H,26,30)(H,27,28)
InChIKeyHEGKHSBIYAPHHK-UHFFFAOYSA-N
MW452.45 g/mol
LogP2.12
Rot. Bonds9

About 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 166083829) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
PubChem CID166083829
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Name2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc4c(cc3[nH]2)OCO4)n1
InChIInChI=1S/C22H21FN6O4/c23-13-2-1-5-25-16(13)10-26-22(30)17-11-31-21(29-17)4-7-24-6-3-20-27-14-8-18-19(33-12-32-18)9-15(14)28-20/h1-2,5,8-9,11,24H,3-4,6-7,10,12H2,(H,26,30)(H,27,28)
InChIKeyHEGKHSBIYAPHHK-UHFFFAOYSA-N
XLogP2.12
TPSA127.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-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 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide (CID 166083829) is 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc4c(cc3[nH]2)OCO4)n1.
What is the InChIKey of 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HEGKHSBIYAPHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O4/c23-13-2-1-5-25-16(13)10-26-22(30)17-11-31-21(29-17)4-7-24-6-3-20-27-14-8-18-19(33-12-32-18)9-15(14)28-20/h1-2,5,8-9,11,24H,3-4,6-7,10,12H2,(H,26,30)(H,27,28).
What are the key properties of 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide?
2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 452.45 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166083829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).