tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate

C23H29N3O5S — CID 58743870

IUPACtert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2OCS(=O)(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-23(2,3)31-22(27)25-14-12-24(13-15-25)19-10-7-11-20-21(19)30-17-32(28,29)26(20)16-18-8-5-4-6-9-18/h4-11H,12-17H2,1-3H3
InChIKeyJOBZZELRDNCUOD-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate

tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate (PubChem CID 58743870) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate
PubChem CID58743870
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nametert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2OCS(=O)(=O)N3Cc2ccccc2)CC1
InChIInChI=1S/C23H29N3O5S/c1-23(2,3)31-22(27)25-14-12-24(13-15-25)19-10-7-11-20-21(19)30-17-32(28,29)26(20)16-18-8-5-4-6-9-18/h4-11H,12-17H2,1-3H3
InChIKeyJOBZZELRDNCUOD-UHFFFAOYSA-N
XLogP3.43
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 160742866
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CID 159067716
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate (CID 58743870) is tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2OCS(=O)(=O)N3Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate?
The InChIKey is JOBZZELRDNCUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-23(2,3)31-22(27)25-14-12-24(13-15-25)19-10-7-11-20-21(19)30-17-32(28,29)26(20)16-18-8-5-4-6-9-18/h4-11H,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-benzyl-2,2-dioxo-4,2λ6,1-benzoxathiazin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 58743870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).