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

C23H19FN6O3S — CID 162395502

IUPACN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C23H19FN6O3S/c24-17-6-4-5-16(15-17)20-21(30-13-14-33-23(30)29-20)19-9-10-25-22(28-19)26-11-12-27-34(31,32)18-7-2-1-3-8-18/h1-10,13-15,27H,11-12H2,(H,25,26,28)
InChIKeyAWKWHPWKIJOGTD-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.58
Rot. Bonds8

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

N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 162395502) has the molecular formula C23H19FN6O3S and a molecular weight of 478.51 g/mol. Its IUPAC name is N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID162395502
Molecular FormulaC23H19FN6O3S
Molecular Weight478.51 g/mol
Exact Mass478.12
IUPAC NameN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C23H19FN6O3S/c24-17-6-4-5-16(15-17)20-21(30-13-14-33-23(30)29-20)19-9-10-25-22(28-19)26-11-12-27-34(31,32)18-7-2-1-3-8-18/h1-10,13-15,27H,11-12H2,(H,25,26,28)
InChIKeyAWKWHPWKIJOGTD-UHFFFAOYSA-N
XLogP3.58
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.58
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-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 162395502) is N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3occn23)n1)c1ccccc1.
What is the InChIKey of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is AWKWHPWKIJOGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3S/c24-17-6-4-5-16(15-17)20-21(30-13-14-33-23(30)29-20)19-9-10-25-22(28-19)26-11-12-27-34(31,32)18-7-2-1-3-8-18/h1-10,13-15,27H,11-12H2,(H,25,26,28).
What are the key properties of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 478.51 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 162395502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).