tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

C15H20N2O2S — CID 58180223

IUPACtert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESC#Cc1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C15H20N2O2S/c1-5-12-10-16-13(20-12)11-6-8-17(9-7-11)14(18)19-15(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyCOQSNVGKGQJNQP-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (PubChem CID 58180223) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
PubChem CID58180223
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nametert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
SMILESC#Cc1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1
InChIInChI=1S/C15H20N2O2S/c1-5-12-10-16-13(20-12)11-6-8-17(9-7-11)14(18)19-15(2,3)4/h1,10-11H,6-9H2,2-4H3
InChIKeyCOQSNVGKGQJNQP-UHFFFAOYSA-N
XLogP3.24
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
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 tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate (CID 58180223) is tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is C#Cc1cnc(C2CCN(C(=O)OC(C)(C)C)CC2)s1.
What is the InChIKey of tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
The InChIKey is COQSNVGKGQJNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-5-12-10-16-13(20-12)11-6-8-17(9-7-11)14(18)19-15(2,3)4/h1,10-11H,6-9H2,2-4H3.
What are the key properties of tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-ethynyl-1,3-thiazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 58180223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).