tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate

C20H29N3O5S — CID 58429551

IUPACtert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2cccc3c2C(N)=NS(=O)(=O)C3)CC1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)28-19(24)23-10-7-14(8-11-23)9-12-27-16-6-4-5-15-13-29(25,26)22-18(21)17(15)16/h4-6,14H,7-13H2,1-3H3,(H2,21,22)
InChIKeyOAIYKGHYXFXWSE-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate (PubChem CID 58429551) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate
PubChem CID58429551
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCOc2cccc3c2C(N)=NS(=O)(=O)C3)CC1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)28-19(24)23-10-7-14(8-11-23)9-12-27-16-6-4-5-15-13-29(25,26)22-18(21)17(15)16/h4-6,14H,7-13H2,1-3H3,(H2,21,22)
InChIKeyOAIYKGHYXFXWSE-UHFFFAOYSA-N
XLogP2.65
TPSA111.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl 4-[(2-amino-3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 154815063
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]piperidine-1-carboxylate
CID 170701502
tert-butyl 5-[2-(4-amino-2-methoxyphenoxy)ethyl]azocane-1-carboxylate
CID 139421073
N-[1-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]-2-methylpropan-2-yl]-2-hydroxybenzamide
CID 158337892
tert-butyl 4-[2-(5-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 71630074
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate (CID 58429551) is tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCOc2cccc3c2C(N)=NS(=O)(=O)C3)CC1.
What is the InChIKey of tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate?
The InChIKey is OAIYKGHYXFXWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-20(2,3)28-19(24)23-10-7-14(8-11-23)9-12-27-16-6-4-5-15-13-29(25,26)22-18(21)17(15)16/h4-6,14H,7-13H2,1-3H3,(H2,21,22).
What are the key properties of tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58429551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).