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

C24H19F3N6O3S — CID 162395501

IUPACN-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3occn23)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N6O3S/c25-24(26,27)17-6-8-18(9-7-17)37(34,35)30-13-12-29-22-28-11-10-19(31-22)21-20(16-4-2-1-3-5-16)32-23-33(21)14-15-36-23/h1-11,14-15,30H,12-13H2,(H,28,29,31)
InChIKeyOCLFLGNPKMNRJD-UHFFFAOYSA-N
MW528.52 g/mol
LogP4.46
Rot. Bonds8

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

N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 162395501) has the molecular formula C24H19F3N6O3S and a molecular weight of 528.52 g/mol. Its IUPAC name is N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID162395501
Molecular FormulaC24H19F3N6O3S
Molecular Weight528.52 g/mol
Exact Mass528.12
IUPAC NameN-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3occn23)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3N6O3S/c25-24(26,27)17-6-8-18(9-7-17)37(34,35)30-13-12-29-22-28-11-10-19(31-22)21-20(16-4-2-1-3-5-16)32-23-33(21)14-15-36-23/h1-11,14-15,30H,12-13H2,(H,28,29,31)
InChIKeyOCLFLGNPKMNRJD-UHFFFAOYSA-N
XLogP4.46
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.46
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-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide (CID 162395501) is N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCCNc1nccc(-c2c(-c3ccccc3)nc3occn23)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OCLFLGNPKMNRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O3S/c25-24(26,27)17-6-8-18(9-7-17)37(34,35)30-13-12-29-22-28-11-10-19(31-22)21-20(16-4-2-1-3-5-16)32-23-33(21)14-15-36-23/h1-11,14-15,30H,12-13H2,(H,28,29,31).
What are the key properties of N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 528.52 g/mol, XLogP of 4.46, 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-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 162395501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).