(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

C17H24N4O2S — CID 70725923

IUPAC(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc3nsnc3c1)CC2
InChIInChI=1S/C17H24N4O2S/c18-5-8-23-16-10-15(22)17(16)3-6-21(7-4-17)11-12-1-2-13-14(9-12)20-24-19-13/h1-2,9,15-16,22H,3-8,10-11,18H2/t15-,16+/m1/s1
InChIKeyWDEASYFUKWIYHH-CVEARBPZSA-N
MW348.47 g/mol
LogP1.38
Rot. Bonds5

About (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol (PubChem CID 70725923) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
PubChem CID70725923
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
SMILESNCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc3nsnc3c1)CC2
InChIInChI=1S/C17H24N4O2S/c18-5-8-23-16-10-15(22)17(16)3-6-21(7-4-17)11-12-1-2-13-14(9-12)20-24-19-13/h1-2,9,15-16,22H,3-8,10-11,18H2/t15-,16+/m1/s1
InChIKeyWDEASYFUKWIYHH-CVEARBPZSA-N
XLogP1.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol (CID 70725923) is (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol is NCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc3nsnc3c1)CC2.
What is the InChIKey of (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is WDEASYFUKWIYHH-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N4O2S/c18-5-8-23-16-10-15(22)17(16)3-6-21(7-4-17)11-12-1-2-13-14(9-12)20-24-19-13/h1-2,9,15-16,22H,3-8,10-11,18H2/t15-,16+/m1/s1.
What are the key properties of (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol?
(1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 348.47 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-(2-aminoethoxy)-7-(2,1,3-benzothiadiazol-5-ylmethyl)-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 70725923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).