2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid

C16H18F2N2O3S — CID 154871663

IUPAC2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCN(C(=O)[C@@H]3[C@@H]4CCC(F)(F)[C@@H]43)C2)s1
InChIInChI=1S/C16H18F2N2O3S/c17-16(18)4-3-9-11(12(9)16)14(21)20-5-1-2-8(7-20)13-19-6-10(24-13)15(22)23/h6,8-9,11-12H,1-5,7H2,(H,22,23)/t8?,9-,11+,12-/m0/s1
InChIKeyPLSXJGKJWGXLOO-RUAROFANSA-N
MW356.39 g/mol
LogP2.84
Rot. Bonds3

About 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid

2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 154871663) has the molecular formula C16H18F2N2O3S and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID154871663
Molecular FormulaC16H18F2N2O3S
Molecular Weight356.39 g/mol
Exact Mass356.10
IUPAC Name2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C2CCCN(C(=O)[C@@H]3[C@@H]4CCC(F)(F)[C@@H]43)C2)s1
InChIInChI=1S/C16H18F2N2O3S/c17-16(18)4-3-9-11(12(9)16)14(21)20-5-1-2-8(7-20)13-19-6-10(24-13)15(22)23/h6,8-9,11-12H,1-5,7H2,(H,22,23)/t8?,9-,11+,12-/m0/s1
InChIKeyPLSXJGKJWGXLOO-RUAROFANSA-N
XLogP2.84
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid (CID 154871663) is 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C2CCCN(C(=O)[C@@H]3[C@@H]4CCC(F)(F)[C@@H]43)C2)s1.
What is the InChIKey of 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is PLSXJGKJWGXLOO-RUAROFANSA-N. The full InChI is InChI=1S/C16H18F2N2O3S/c17-16(18)4-3-9-11(12(9)16)14(21)20-5-1-2-8(7-20)13-19-6-10(24-13)15(22)23/h6,8-9,11-12H,1-5,7H2,(H,22,23)/t8?,9-,11+,12-/m0/s1.
What are the key properties of 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid?
2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1S,5S,6R)-2,2-difluorobicyclo[3.1.0]hexane-6-carbonyl]piperidin-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 154871663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).