tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate

C25H35N3O5S — CID 69261313

IUPACtert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCC2Oc3ccccc3N(c3ccccc3)S2(O)O)CC1
InChIInChI=1S/C25H35N3O5S/c1-25(2,3)33-24(29)27-16-9-15-26(18-19-27)17-14-23-32-22-13-8-7-12-21(22)28(34(23,30)31)20-10-5-4-6-11-20/h4-8,10-13,23,30-31H,9,14-19H2,1-3H3
InChIKeyKDOXIGYPBBBFBT-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate (PubChem CID 69261313) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate
PubChem CID69261313
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Nametert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(CCC2Oc3ccccc3N(c3ccccc3)S2(O)O)CC1
InChIInChI=1S/C25H35N3O5S/c1-25(2,3)33-24(29)27-16-9-15-26(18-19-27)17-14-23-32-22-13-8-7-12-21(22)28(34(23,30)31)20-10-5-4-6-11-20/h4-8,10-13,23,30-31H,9,14-19H2,1-3H3
InChIKeyKDOXIGYPBBBFBT-UHFFFAOYSA-N
XLogP5.54
TPSA85.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate (CID 69261313) is tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(CCC2Oc3ccccc3N(c3ccccc3)S2(O)O)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate?
The InChIKey is KDOXIGYPBBBFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-25(2,3)33-24(29)27-16-9-15-26(18-19-27)17-14-23-32-22-13-8-7-12-21(22)28(34(23,30)31)20-10-5-4-6-11-20/h4-8,10-13,23,30-31H,9,14-19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,2-dihydroxy-1-phenyl-4,2λ4,1-benzoxathiazin-3-yl)ethyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 69261313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).