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

C24H21FN6O4S — CID 146501315

IUPACN-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C24H21FN6O4S/c25-18-8-7-16(15-20(18)32)21-22(31-13-14-35-24(31)30-21)19-9-12-27-23(29-19)26-10-4-11-28-36(33,34)17-5-2-1-3-6-17/h1-3,5-9,12-15,28,32H,4,10-11H2,(H,26,27,29)
InChIKeyIGLRBUHIVNJMDM-UHFFFAOYSA-N
MW508.54 g/mol
LogP3.68
Rot. Bonds9

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

N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 146501315) has the molecular formula C24H21FN6O4S and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID146501315
Molecular FormulaC24H21FN6O4S
Molecular Weight508.54 g/mol
Exact Mass508.13
IUPAC NameN-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccccc1
InChIInChI=1S/C24H21FN6O4S/c25-18-8-7-16(15-20(18)32)21-22(31-13-14-35-24(31)30-21)19-9-12-27-23(29-19)26-10-4-11-28-36(33,34)17-5-2-1-3-6-17/h1-3,5-9,12-15,28,32H,4,10-11H2,(H,26,27,29)
InChIKeyIGLRBUHIVNJMDM-UHFFFAOYSA-N
XLogP3.68
TPSA134.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 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) is N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)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-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is O=S(=O)(NCCCNc1nccc(-c2c(-c3ccc(F)c(O)c3)nc3occn23)n1)c1ccccc1.
What is the InChIKey of N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is IGLRBUHIVNJMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O4S/c25-18-8-7-16(15-20(18)32)21-22(31-13-14-35-24(31)30-21)19-9-12-27-23(29-19)26-10-4-11-28-36(33,34)17-5-2-1-3-6-17/h1-3,5-9,12-15,28,32H,4,10-11H2,(H,26,27,29).
What are the key properties of N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 508.54 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-(4-fluoro-3-hydroxyphenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 146501315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).