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

C24H21FN6O3S — CID 162395336

IUPACN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1
InChIInChI=1S/C24H21FN6O3S/c1-16-5-7-19(8-6-16)35(32,33)28-12-11-27-23-26-10-9-20(29-23)22-21(17-3-2-4-18(25)15-17)30-24-31(22)13-14-34-24/h2-10,13-15,28H,11-12H2,1H3,(H,26,27,29)
InChIKeyRJSUDQKPYMOISR-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.89
Rot. Bonds8

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

N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 162395336) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 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]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
PubChem CID162395336
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC NameN-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1
InChIInChI=1S/C24H21FN6O3S/c1-16-5-7-19(8-6-16)35(32,33)28-12-11-27-23-26-10-9-20(29-23)22-21(17-3-2-4-18(25)15-17)30-24-31(22)13-14-34-24/h2-10,13-15,28H,11-12H2,1H3,(H,26,27,29)
InChIKeyRJSUDQKPYMOISR-UHFFFAOYSA-N
XLogP3.89
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.89
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]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide (CID 162395336) is N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide.
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]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(F)c4)nc4occn34)n2)cc1.
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]-4-methylbenzenesulfonamide?
The InChIKey is RJSUDQKPYMOISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-16-5-7-19(8-6-16)35(32,33)28-12-11-27-23-26-10-9-20(29-23)22-21(17-3-2-4-18(25)15-17)30-24-31(22)13-14-34-24/h2-10,13-15,28H,11-12H2,1H3,(H,26,27,29).
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]-4-methylbenzenesulfonamide?
N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 3.89, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 162395336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).