tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate

C17H22N4O4S — CID 42571528

IUPACtert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2cccc3nsnc23)CC1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(23)21-9-7-20(8-10-21)14(22)11-24-13-6-4-5-12-15(13)19-26-18-12/h4-6H,7-11H2,1-3H3
InChIKeyAAFLKPUSAJXRSQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate (PubChem CID 42571528) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate
PubChem CID42571528
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nametert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)COc2cccc3nsnc23)CC1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(23)21-9-7-20(8-10-21)14(22)11-24-13-6-4-5-12-15(13)19-26-18-12/h4-6H,7-11H2,1-3H3
InChIKeyAAFLKPUSAJXRSQ-UHFFFAOYSA-N
XLogP2.15
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate (CID 42571528) is tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)COc2cccc3nsnc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate?
The InChIKey is AAFLKPUSAJXRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(2,3)25-16(23)21-9-7-20(8-10-21)14(22)11-24-13-6-4-5-12-15(13)19-26-18-12/h4-6H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,1,3-benzothiadiazol-4-yloxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42571528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).