N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C24H21FN6O3S — CID 162394850

IUPACN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C24H21FN6O3S/c25-18-7-4-6-17(16-18)21-22(31-14-15-34-24(31)30-21)20-10-13-27-23(29-20)26-11-5-12-28-35(32,33)19-8-2-1-3-9-19/h1-4,6-10,13-16,28H,5,11-12H2,(H,26,27,29)
InChIKeyDMEBBSDHOMWAOU-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.97
Rot. Bonds9

About N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 162394850) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID162394850
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC NameN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C24H21FN6O3S/c25-18-7-4-6-17(16-18)21-22(31-14-15-34-24(31)30-21)20-10-13-27-23(29-20)26-11-5-12-28-35(32,33)19-8-2-1-3-9-19/h1-4,6-10,13-16,28H,5,11-12H2,(H,26,27,29)
InChIKeyDMEBBSDHOMWAOU-UHFFFAOYSA-N
XLogP3.97
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 162394850) is N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1.
What is the InChIKey of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is DMEBBSDHOMWAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c25-18-7-4-6-17(16-18)21-22(31-14-15-34-24(31)30-21)20-10-13-27-23(29-20)26-11-5-12-28-35(32,33)19-8-2-1-3-9-19/h1-4,6-10,13-16,28H,5,11-12H2,(H,26,27,29).
What are the key properties of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162394850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).