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

C23H19FN6O4S — CID 146538904

IUPACN-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C23H19FN6O4S/c24-17-7-6-15(14-19(17)31)20-21(30-12-13-34-23(30)29-20)18-8-9-25-22(28-18)26-10-11-27-35(32,33)16-4-2-1-3-5-16/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
InChIKeyBVLMJEFFZUZFKG-UHFFFAOYSA-N
MW494.51 g/mol
LogP3.29
Rot. Bonds8

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

N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 146538904) has the molecular formula C23H19FN6O4S and a molecular weight of 494.51 g/mol. Its IUPAC name is N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID146538904
Molecular FormulaC23H19FN6O4S
Molecular Weight494.51 g/mol
Exact Mass494.12
IUPAC NameN-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C23H19FN6O4S/c24-17-7-6-15(14-19(17)31)20-21(30-12-13-34-23(30)29-20)18-8-9-25-22(28-18)26-10-11-27-35(32,33)16-4-2-1-3-5-16/h1-9,12-14,27,31H,10-11H2,(H,25,26,28)
InChIKeyBVLMJEFFZUZFKG-UHFFFAOYSA-N
XLogP3.29
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[2-[2-(5-Ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenol
CID 138607202
4-chloro-N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 146501298
4-chloro-N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 146501301
4-fluoro-N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 146501312
N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 146501315
N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methoxybenzenesulfonamide
CID 146501316
4-chloro-N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 146501311
4-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 139307750
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 145437346
N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 146538826
5-[5-[2-[2-(5-Ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]-2-fluorophenol
CID 146538900
N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-hydroxybenzenesulfonamide
CID 146539534

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 146538904) is N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)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-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccccc1.
What is the InChIKey of N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is BVLMJEFFZUZFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O4S/c24-17-7-6-15(14-19(17)31)20-21(30-12-13-34-23(30)29-20)18-8-9-25-22(28-18)26-10-11-27-35(32,33)16-4-2-1-3-5-16/h1-9,12-14,27,31H,10-11H2,(H,25,26,28).
What are the key properties of N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 494.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 146538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).