1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid

C12H16F2N2O2S — CID 154868887

IUPAC1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCc1ncc(CN2CC(C(=O)O)CC(F)(F)C2)s1
InChIInChI=1S/C12H16F2N2O2S/c1-2-10-15-4-9(19-10)6-16-5-8(11(17)18)3-12(13,14)7-16/h4,8H,2-3,5-7H2,1H3,(H,17,18)
InChIKeyNZPIECWNBDZPAO-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid

1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 154868887) has the molecular formula C12H16F2N2O2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID154868887
Molecular FormulaC12H16F2N2O2S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
SMILESCCc1ncc(CN2CC(C(=O)O)CC(F)(F)C2)s1
InChIInChI=1S/C12H16F2N2O2S/c1-2-10-15-4-9(19-10)6-16-5-8(11(17)18)3-12(13,14)7-16/h4,8H,2-3,5-7H2,1H3,(H,17,18)
InChIKeyNZPIECWNBDZPAO-UHFFFAOYSA-N
XLogP2.25
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid (CID 154868887) is 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid is CCc1ncc(CN2CC(C(=O)O)CC(F)(F)C2)s1.
What is the InChIKey of 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is NZPIECWNBDZPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2S/c1-2-10-15-4-9(19-10)6-16-5-8(11(17)18)3-12(13,14)7-16/h4,8H,2-3,5-7H2,1H3,(H,17,18).
What are the key properties of 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid?
1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-1,3-thiazol-5-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 154868887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).