ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

C16H23FN2O4S — CID 90348528

IUPACethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H23FN2O4S/c1-5-22-12(20)11-10-24-13(18-11)16(17)6-8-19(9-7-16)14(21)23-15(2,3)4/h10H,5-9H2,1-4H3
InChIKeyZZSRVHXWQGZTKU-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.52
Rot. Bonds3

About ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 90348528) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID90348528
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Nameethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H23FN2O4S/c1-5-22-12(20)11-10-24-13(18-11)16(17)6-8-19(9-7-16)14(21)23-15(2,3)4/h10H,5-9H2,1-4H3
InChIKeyZZSRVHXWQGZTKU-UHFFFAOYSA-N
XLogP3.52
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 90348528) is ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2(F)CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZZSRVHXWQGZTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-5-22-12(20)11-10-24-13(18-11)16(17)6-8-19(9-7-16)14(21)23-15(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 90348528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).