7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane

C13H14N2O2S — CID 131122940

IUPAC7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESc1ccc2c(N3CCC4(C3)OCCO4)snc2c1
InChIInChI=1S/C13H14N2O2S/c1-2-4-11-10(3-1)12(18-14-11)15-6-5-13(9-15)16-7-8-17-13/h1-4H,5-9H2
InChIKeyXFODUYNXCJBJKG-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.25
Rot. Bonds1

About 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane

7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane (PubChem CID 131122940) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane
PubChem CID131122940
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane
SMILESc1ccc2c(N3CCC4(C3)OCCO4)snc2c1
InChIInChI=1S/C13H14N2O2S/c1-2-4-11-10(3-1)12(18-14-11)15-6-5-13(9-15)16-7-8-17-13/h1-4H,5-9H2
InChIKeyXFODUYNXCJBJKG-UHFFFAOYSA-N
XLogP2.25
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane (CID 131122940) is 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane is c1ccc2c(N3CCC4(C3)OCCO4)snc2c1.
What is the InChIKey of 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane?
The InChIKey is XFODUYNXCJBJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-4-11-10(3-1)12(18-14-11)15-6-5-13(9-15)16-7-8-17-13/h1-4H,5-9H2.
What are the key properties of 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane?
7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane has a molecular weight of 262.33 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,1-benzothiazol-3-yl)-1,4-dioxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 131122940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).