tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate

C18H22FN3O4S — CID 121363166

IUPACtert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3cccc(F)c3c2=O)CC1
InChIInChI=1S/C18H22FN3O4S/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)14(23)11-22-16(24)15-12(19)5-4-6-13(15)27-22/h4-6H,7-11H2,1-3H3
InChIKeyALYXWZPCERYIMQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.28
Rot. Bonds2

About tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 121363166) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID121363166
Molecular FormulaC18H22FN3O4S
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Nametert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3cccc(F)c3c2=O)CC1
InChIInChI=1S/C18H22FN3O4S/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)14(23)11-22-16(24)15-12(19)5-4-6-13(15)27-22/h4-6H,7-11H2,1-3H3
InChIKeyALYXWZPCERYIMQ-UHFFFAOYSA-N
XLogP2.28
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate (CID 121363166) is tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3cccc(F)c3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is ALYXWZPCERYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)14(23)11-22-16(24)15-12(19)5-4-6-13(15)27-22/h4-6H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 121363166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).