tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate

C21H31N3O6S — CID 24969057

IUPACtert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C21H31N3O6S/c1-21(2,3)30-20(27)23-12-6-4-5-7-16(23)10-8-15-9-11-17(18(25)13-15)24-14-19(26)22-31(24,28)29/h9,11,13,16,25H,4-8,10,12,14H2,1-3H3,(H,22,26)
InChIKeyFWUMNMSROBFBHO-UHFFFAOYSA-N
MW453.56 g/mol
LogP2.69
Rot. Bonds4

About tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate

tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate (PubChem CID 24969057) has the molecular formula C21H31N3O6S and a molecular weight of 453.56 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
PubChem CID24969057
Molecular FormulaC21H31N3O6S
Molecular Weight453.56 g/mol
Exact Mass453.19
IUPAC Nametert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCCC1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C21H31N3O6S/c1-21(2,3)30-20(27)23-12-6-4-5-7-16(23)10-8-15-9-11-17(18(25)13-15)24-14-19(26)22-31(24,28)29/h9,11,13,16,25H,4-8,10,12,14H2,1-3H3,(H,22,26)
InChIKeyFWUMNMSROBFBHO-UHFFFAOYSA-N
XLogP2.69
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate with MolForge

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Related Compounds

5-[2-hydroxy-4-[2-(1-methylsulfonylpiperidin-2-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
CID 69090727
tert-butyl 3-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]piperidine-1-carboxylate
CID 24969058
tert-butyl 2-[2-[3-fluoro-5-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 169242234
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxy-propan-2-yloxyboranyl]phenyl]ethyl]piperidine-1-carboxylate;ethane
CID 143624987
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2S)-2-(2-oxopropyl)azepane-1-carboxylate
CID 96581062
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate (CID 24969057) is tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCCC1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate?
The InChIKey is FWUMNMSROBFBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6S/c1-21(2,3)30-20(27)23-12-6-4-5-7-16(23)10-8-15-9-11-17(18(25)13-15)24-14-19(26)22-31(24,28)29/h9,11,13,16,25H,4-8,10,12,14H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate?
tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]azepane-1-carboxylate is sourced from PubChem (CID 24969057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).