tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

C18H23FN4O3S — CID 118334066

IUPACtert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(COc3ccc(F)nc3)cs2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-18(2,3)26-17(24)23-8-6-22(7-9-23)16-21-13(12-27-16)11-25-14-4-5-15(19)20-10-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyKGIGDSYHMIOBAB-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 118334066) has the molecular formula C18H23FN4O3S and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID118334066
Molecular FormulaC18H23FN4O3S
Molecular Weight394.47 g/mol
Exact Mass394.15
IUPAC Nametert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(COc3ccc(F)nc3)cs2)CC1
InChIInChI=1S/C18H23FN4O3S/c1-18(2,3)26-17(24)23-8-6-22(7-9-23)16-21-13(12-27-16)11-25-14-4-5-15(19)20-10-14/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyKGIGDSYHMIOBAB-UHFFFAOYSA-N
XLogP3.31
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 118334066) is tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(COc3ccc(F)nc3)cs2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is KGIGDSYHMIOBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3S/c1-18(2,3)26-17(24)23-8-6-22(7-9-23)16-21-13(12-27-16)11-25-14-4-5-15(19)20-10-14/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(6-fluoro-3-pyridinyl)oxymethyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118334066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).