ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate

C20H16FN3O5S — CID 59446383

IUPACethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)on1
InChIInChI=1S/C20H16FN3O5S/c1-2-28-20(27)15-9-17(29-24-15)16(25)11-30-18-8-3-12(10-22-18)19(26)23-14-6-4-13(21)5-7-14/h3-10H,2,11H2,1H3,(H,23,26)
InChIKeyGKDYRLGAGFSOMN-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.61
Rot. Bonds8

About ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate (PubChem CID 59446383) has the molecular formula C20H16FN3O5S and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
PubChem CID59446383
Molecular FormulaC20H16FN3O5S
Molecular Weight429.43 g/mol
Exact Mass429.08
IUPAC Nameethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)on1
InChIInChI=1S/C20H16FN3O5S/c1-2-28-20(27)15-9-17(29-24-15)16(25)11-30-18-8-3-12(10-22-18)19(26)23-14-6-4-13(21)5-7-14/h3-10H,2,11H2,1H3,(H,23,26)
InChIKeyGKDYRLGAGFSOMN-UHFFFAOYSA-N
XLogP3.61
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate (CID 59446383) is ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)on1.
What is the InChIKey of ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
The InChIKey is GKDYRLGAGFSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S/c1-2-28-20(27)15-9-17(29-24-15)16(25)11-30-18-8-3-12(10-22-18)19(26)23-14-6-4-13(21)5-7-14/h3-10H,2,11H2,1H3,(H,23,26).
What are the key properties of ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[[5-[(4-fluorophenyl)carbamoyl]-2-pyridinyl]sulfanyl]acetyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 59446383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).