4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C16H15N3O2S — CID 67156887

IUPAC4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(C#Cc3cccnc3)cs2)CC1
InChIInChI=1S/C16H15N3O2S/c20-16(21)19-8-5-13(6-9-19)15-18-14(11-22-15)4-3-12-2-1-7-17-10-12/h1-2,7,10-11,13H,5-6,8-9H2,(H,20,21)
InChIKeyQXJLJPUQMXPFCP-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.80
Rot. Bonds1

About 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67156887) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
PubChem CID67156887
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(C#Cc3cccnc3)cs2)CC1
InChIInChI=1S/C16H15N3O2S/c20-16(21)19-8-5-13(6-9-19)15-18-14(11-22-15)4-3-12-2-1-7-17-10-12/h1-2,7,10-11,13H,5-6,8-9H2,(H,20,21)
InChIKeyQXJLJPUQMXPFCP-UHFFFAOYSA-N
XLogP2.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 67156887) is 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(C#Cc3cccnc3)cs2)CC1.
What is the InChIKey of 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is QXJLJPUQMXPFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-16(21)19-8-5-13(6-9-19)15-18-14(11-22-15)4-3-12-2-1-7-17-10-12/h1-2,7,10-11,13H,5-6,8-9H2,(H,20,21).
What are the key properties of 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?
4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-pyridin-3-ylethynyl)-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67156887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).