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

C18H23N3O4S — CID 67951137

IUPACtert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(24)20-10-8-19(9-11-20)15(22)12-21-16(23)13-6-4-5-7-14(13)26-21/h4-7H,8-12H2,1-3H3
InChIKeyJFWDBRZXYWSOTD-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.14
Rot. Bonds2

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

tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 67951137) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID67951137
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nametert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C18H23N3O4S/c1-18(2,3)25-17(24)20-10-8-19(9-11-20)15(22)12-21-16(23)13-6-4-5-7-14(13)26-21/h4-7H,8-12H2,1-3H3
InChIKeyJFWDBRZXYWSOTD-UHFFFAOYSA-N
XLogP2.14
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.14
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-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate (CID 67951137) is tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ccccc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is JFWDBRZXYWSOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-18(2,3)25-17(24)20-10-8-19(9-11-20)15(22)12-21-16(23)13-6-4-5-7-14(13)26-21/h4-7H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.14, 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-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 67951137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).