ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate

C12H17F2N3O3S — CID 136574436

IUPACethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H17F2N3O3S/c1-3-20-9(18)12(13,14)11(19)4-6-17(7-5-11)10-15-8(2)16-21-10/h19H,3-7H2,1-2H3
InChIKeyUMXOEUIQXZPYSJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.38
Rot. Bonds4

About ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate

ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate (PubChem CID 136574436) has the molecular formula C12H17F2N3O3S and a molecular weight of 321.35 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate
PubChem CID136574436
Molecular FormulaC12H17F2N3O3S
Molecular Weight321.35 g/mol
Exact Mass321.10
IUPAC Nameethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate
SMILESCCOC(=O)C(F)(F)C1(O)CCN(c2nc(C)ns2)CC1
InChIInChI=1S/C12H17F2N3O3S/c1-3-20-9(18)12(13,14)11(19)4-6-17(7-5-11)10-15-8(2)16-21-10/h19H,3-7H2,1-2H3
InChIKeyUMXOEUIQXZPYSJ-UHFFFAOYSA-N
XLogP1.38
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate (CID 136574436) is ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate is CCOC(=O)C(F)(F)C1(O)CCN(c2nc(C)ns2)CC1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate?
The InChIKey is UMXOEUIQXZPYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3S/c1-3-20-9(18)12(13,14)11(19)4-6-17(7-5-11)10-15-8(2)16-21-10/h19H,3-7H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate?
ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate has a molecular weight of 321.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-hydroxy-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]acetate is sourced from PubChem (CID 136574436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).