tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate

C17H22N4O4S — CID 121363156

IUPACtert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ncccc3c2=O)CC1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(24)20-9-7-19(8-10-20)13(22)11-21-15(23)12-5-4-6-18-14(12)26-21/h4-6H,7-11H2,1-3H3
InChIKeyXBSSWKFKAMTRCM-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 121363156) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID121363156
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Nametert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ncccc3c2=O)CC1
InChIInChI=1S/C17H22N4O4S/c1-17(2,3)25-16(24)20-9-7-19(8-10-20)13(22)11-21-15(23)12-5-4-6-18-14(12)26-21/h4-6H,7-11H2,1-3H3
InChIKeyXBSSWKFKAMTRCM-UHFFFAOYSA-N
XLogP1.54
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-(4,6-dimethyl-3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate
CID 49878590
2-Isobutyl-isothiazolo[5,4-b]pyridin-3-one
CID 11127503
2-Benzyl-[1,2]thiazolo[5,4-b]pyridin-3-one
CID 5271649
2-(4-Acetylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 89649456
2-(4-Butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 123131623
2-[4-(2-Methylpropanoyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134133913
4-(7-Oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide
CID 134134512
7-Oxido-2-(3-oxopiperazine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134137591
2-[4-(3-Methoxypropanoyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134143630
2-[4-(4-Methylpiperazin-1-yl)piperidine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134144893
2-(4-Methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134146234
2-[4-(2-Aminoacetyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134150991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate (CID 121363156) is tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2sc3ncccc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is XBSSWKFKAMTRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-17(2,3)25-16(24)20-9-7-19(8-10-20)13(22)11-21-15(23)12-5-4-6-18-14(12)26-21/h4-6H,7-11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-oxo-[1,2]thiazolo[5,4-b]pyridin-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 121363156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).