tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H29N3O4S — CID 67205672

IUPACtert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CCOc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H29N3O4S/c1-25(2,3)32-24(29)28-16-17-14-18(28)15-27(17)12-13-30-19-8-10-20(11-9-19)31-23-26-21-6-4-5-7-22(21)33-23/h4-11,17-18H,12-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyIBFCXTKPZIHBNQ-ROUUACIJSA-N
MW467.59 g/mol
LogP5.16
Rot. Bonds6

About tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67205672) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67205672
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Nametert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CCOc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C25H29N3O4S/c1-25(2,3)32-24(29)28-16-17-14-18(28)15-27(17)12-13-30-19-8-10-20(11-9-19)31-23-26-21-6-4-5-7-22(21)33-23/h4-11,17-18H,12-16H2,1-3H3/t17-,18-/m0/s1
InChIKeyIBFCXTKPZIHBNQ-ROUUACIJSA-N
XLogP5.16
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
1-[(1R,4R)-5-[2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 67206995
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575189
tert-butyl (1S,4S)-5-[[6-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)-1-benzofuran-3-yl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 68770275
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
(1S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67206272
(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575136
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
7-chloro-2-[4-[2-[(1R,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]phenoxy]-1,3-benzothiazole
CID 54575536
tert-butyl 5-(5-naphthalen-2-yl-5-oxopentyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59229809
5-[2-[4-[(5-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575866

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67205672) is tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2CCOc1ccc(Oc2nc3ccccc3s2)cc1.
What is the InChIKey of tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IBFCXTKPZIHBNQ-ROUUACIJSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-25(2,3)32-24(29)28-16-17-14-18(28)15-27(17)12-13-30-19-8-10-20(11-9-19)31-23-26-21-6-4-5-7-22(21)33-23/h4-11,17-18H,12-16H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).