tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate

C18H24N4O3S — CID 59671614

IUPACtert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccs2)C(COc2cccnc2)C1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(23)21-8-9-22(16-20-7-10-26-16)14(12-21)13-24-15-5-4-6-19-11-15/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyXBXHGTHYCURVCD-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate

tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate (PubChem CID 59671614) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
PubChem CID59671614
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Nametert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccs2)C(COc2cccnc2)C1
InChIInChI=1S/C18H24N4O3S/c1-18(2,3)25-17(23)21-8-9-22(16-20-7-10-26-16)14(12-21)13-24-15-5-4-6-19-11-15/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyXBXHGTHYCURVCD-UHFFFAOYSA-N
XLogP3.04
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-O-tert-butyl 1-O-(4-fluorophenyl) (2S)-2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate
CID 89313286
4-O-tert-butyl 1-O-phenyl 2-(pyridin-3-yloxymethyl)piperazine-1,4-dicarboxylate;phenyl 2-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;dihydrochloride
CID 158847293
tert-butyl 4-(phenylcarbamoyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;N-phenyl-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide;dihydrochloride
CID 162002772
tert-butyl 4-[5-(2-chlorophenyl)thiophene-2-carbonyl]-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728859
1-[4-(6-methoxy-1,3-benzothiazol-2-yl)-3-(pyridin-3-yloxymethyl)piperazin-1-yl]ethanone
CID 59671573
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
tert-butyl 4-(5-phenylfuran-2-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;(5-phenylfuran-2-yl)-[2-(pyridin-3-yloxymethyl)piperazin-1-yl]methanone;dihydrochloride
CID 161075955
tert-butyl 4-(2-morpholin-4-yl-1,3-oxazole-4-carbonyl)-3-(pyridin-3-yloxymethyl)piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 131728865
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
CID 16737894
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]-3-pyridin-3-ylpiperazine-1-carboxylate
CID 119040409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate (CID 59671614) is tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccs2)C(COc2cccnc2)C1.
What is the InChIKey of tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate?
The InChIKey is XBXHGTHYCURVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-18(2,3)25-17(23)21-8-9-22(16-20-7-10-26-16)14(12-21)13-24-15-5-4-6-19-11-15/h4-7,10-11,14H,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate?
tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate has a molecular weight of 376.48 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(pyridin-3-yloxymethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59671614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).