ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate

C20H20FN3O5S2 — CID 20950073

IUPACethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)on1
InChIInChI=1S/C20H20FN3O5S2/c1-2-28-20(25)16-13-17(29-22-16)18-7-8-19(30-18)31(26,27)24-11-9-23(10-12-24)15-5-3-14(21)4-6-15/h3-8,13H,2,9-12H2,1H3
InChIKeyFDCIIYREKDCKEN-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.23
Rot. Bonds6

About ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate (PubChem CID 20950073) has the molecular formula C20H20FN3O5S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate
PubChem CID20950073
Molecular FormulaC20H20FN3O5S2
Molecular Weight465.53 g/mol
Exact Mass465.08
IUPAC Nameethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)on1
InChIInChI=1S/C20H20FN3O5S2/c1-2-28-20(25)16-13-17(29-22-16)18-7-8-19(30-18)31(26,27)24-11-9-23(10-12-24)15-5-3-14(21)4-6-15/h3-8,13H,2,9-12H2,1H3
InChIKeyFDCIIYREKDCKEN-UHFFFAOYSA-N
XLogP3.23
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate (CID 20950073) is ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)s2)on1.
What is the InChIKey of ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is FDCIIYREKDCKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S2/c1-2-28-20(25)16-13-17(29-22-16)18-7-8-19(30-18)31(26,27)24-11-9-23(10-12-24)15-5-3-14(21)4-6-15/h3-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 20950073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).