ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C20H20FN5O5S2 — CID 3811890

About ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 3811890) has the molecular formula C20H20FN5O5S2 and a molecular weight of 493.54 g/mol. Its IUPAC name is ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
• PubChem CID: 3811890
• Molecular Formula: C20H20FN5O5S2
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.09
• IUPAC Name: ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)CSc4[nH]c(=O)ncc4F)CC3)n2)on1
• InChI: InChI=1S/C20H20FN5O5S2/c1-2-30-19(28)13-7-15(31-25-13)14-9-32-17(23-14)11-3-5-26(6-4-11)16(27)10-33-18-12(21)8-22-20(29)24-18/h7-9,11H,2-6,10H2,1H3,(H,22,24,29)
• InChIKey: IMTTYEUAKWZVAD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 131.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 3811890) is ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)CSc4[nH]c(=O)ncc4F)CC3)n2)on1.

What is the InChIKey of ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

The InChIKey is IMTTYEUAKWZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5S2/c1-2-30-19(28)13-7-15(31-25-13)14-9-32-17(23-14)11-3-5-26(6-4-11)16(27)10-33-18-12(21)8-22-20(29)24-18/h7-9,11H,2-6,10H2,1H3,(H,22,24,29).

What are the key properties of ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?

ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3811890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).