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

C25H23FN6O3S — CID 162395545

IUPACN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1
InChIInChI=1S/C25H23FN6O3S/c1-17-6-8-20(9-7-17)36(33,34)29-12-3-11-27-24-28-13-10-21(30-24)23-22(18-4-2-5-19(26)16-18)31-25-32(23)14-15-35-25/h2,4-10,13-16,29H,3,11-12H2,1H3,(H,27,28,30)
InChIKeyAMJYVDAOEXYRHN-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.28
Rot. Bonds9

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

N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide (PubChem CID 162395545) has the molecular formula C25H23FN6O3S and a molecular weight of 506.56 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]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
PubChem CID162395545
Molecular FormulaC25H23FN6O3S
Molecular Weight506.56 g/mol
Exact Mass506.15
IUPAC NameN-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1
InChIInChI=1S/C25H23FN6O3S/c1-17-6-8-20(9-7-17)36(33,34)29-12-3-11-27-24-28-13-10-21(30-24)23-22(18-4-2-5-19(26)16-18)31-25-32(23)14-15-35-25/h2,4-10,13-16,29H,3,11-12H2,1H3,(H,27,28,30)
InChIKeyAMJYVDAOEXYRHN-UHFFFAOYSA-N
XLogP4.28
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.28
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]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide (CID 162395545) is N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide.
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]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1.
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]-4-methylbenzenesulfonamide?
The InChIKey is AMJYVDAOEXYRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3S/c1-17-6-8-20(9-7-17)36(33,34)29-12-3-11-27-24-28-13-10-21(30-24)23-22(18-4-2-5-19(26)16-18)31-25-32(23)14-15-35-25/h2,4-10,13-16,29H,3,11-12H2,1H3,(H,27,28,30).
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]-4-methylbenzenesulfonamide?
N-[3-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 506.56 g/mol, XLogP of 4.28, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162395545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).