tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate

C16H19N3O5S2 — CID 178038503

IUPACtert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2nc3ccccc3s2)C(=O)C1
InChIInChI=1S/C16H19N3O5S2/c1-16(2,3)24-15(21)18-8-9-19(13(20)10-18)26(22,23)14-17-11-6-4-5-7-12(11)25-14/h4-7H,8-10H2,1-3H3
InChIKeyUWGBVESQWJXJDB-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.06
Rot. Bonds2

About tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate

tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate (PubChem CID 178038503) has the molecular formula C16H19N3O5S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate
PubChem CID178038503
Molecular FormulaC16H19N3O5S2
Molecular Weight397.48 g/mol
Exact Mass397.08
IUPAC Nametert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2nc3ccccc3s2)C(=O)C1
InChIInChI=1S/C16H19N3O5S2/c1-16(2,3)24-15(21)18-8-9-19(13(20)10-18)26(22,23)14-17-11-6-4-5-7-12(11)25-14/h4-7H,8-10H2,1-3H3
InChIKeyUWGBVESQWJXJDB-UHFFFAOYSA-N
XLogP2.06
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-(1,3-benzothiazol-2-ylsulfonylmethyl)piperidine-1-carboxylate
CID 97172525
tert-butyl 4-(1,3-benzothiazol-2-yl)-3-methylpiperazine-1-carboxylate
CID 71635004
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716652
tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 55866145
tert-butyl 4-(1,3-benzothiazol-2-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 38284389
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837
4-(1,3-benzothiazol-2-ylsulfonyl)piperidine-1-carboxylic acid
CID 69184230
tert-butyl 4-(1-benzothiophen-3-ylmethyl)-3-oxopiperazine-1-carboxylate
CID 90062129
tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 175964109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate (CID 178038503) is tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2nc3ccccc3s2)C(=O)C1.
What is the InChIKey of tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate?
The InChIKey is UWGBVESQWJXJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S2/c1-16(2,3)24-15(21)18-8-9-19(13(20)10-18)26(22,23)14-17-11-6-4-5-7-12(11)25-14/h4-7H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate?
tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-benzothiazol-2-ylsulfonyl)-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 178038503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).