tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H18N2O2S — CID 57440157

IUPACtert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2nccs2)C1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-7-4-5-10(9-15)11-14-6-8-18-11/h5-6,8H,4,7,9H2,1-3H3
InChIKeyJNQKLQOOYICHIE-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 57440157) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID57440157
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Nametert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2nccs2)C1
InChIInChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-7-4-5-10(9-15)11-14-6-8-18-11/h5-6,8H,4,7,9H2,1-3H3
InChIKeyJNQKLQOOYICHIE-UHFFFAOYSA-N
XLogP3.17
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 57440157) is tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2nccs2)C1.
What is the InChIKey of tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JNQKLQOOYICHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-13(2,3)17-12(16)15-7-4-5-10(9-15)11-14-6-8-18-11/h5-6,8H,4,7,9H2,1-3H3.
What are the key properties of tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 266.37 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 57440157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).