(8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

C17H25N3O4S — CID 124779855

IUPAC(8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESO=S1(=O)CC[C@@H](COc2ncccn2)C12CN(CC1CCOCC1)C2
InChIInChI=1S/C17H25N3O4S/c21-25(22)9-4-15(11-24-16-18-5-1-6-19-16)17(25)12-20(13-17)10-14-2-7-23-8-3-14/h1,5-6,14-15H,2-4,7-13H2/t15-/m0/s1
InChIKeyTTWSOTXQJBWING-HNNXBMFYSA-N
MW367.47 g/mol
LogP0.77
Rot. Bonds5

About (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide

(8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (PubChem CID 124779855) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.

Molecular Properties

Compound Name(8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
PubChem CID124779855
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name(8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide
SMILESO=S1(=O)CC[C@@H](COc2ncccn2)C12CN(CC1CCOCC1)C2
InChIInChI=1S/C17H25N3O4S/c21-25(22)9-4-15(11-24-16-18-5-1-6-19-16)17(25)12-20(13-17)10-14-2-7-23-8-3-14/h1,5-6,14-15H,2-4,7-13H2/t15-/m0/s1
InChIKeyTTWSOTXQJBWING-HNNXBMFYSA-N
XLogP0.77
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The IUPAC name of (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide (CID 124779855) is (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide.
What is the SMILES notation for (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The canonical SMILES for (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is O=S1(=O)CC[C@@H](COc2ncccn2)C12CN(CC1CCOCC1)C2.
What is the InChIKey of (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
The InChIKey is TTWSOTXQJBWING-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c21-25(22)9-4-15(11-24-16-18-5-1-6-19-16)17(25)12-20(13-17)10-14-2-7-23-8-3-14/h1,5-6,14-15H,2-4,7-13H2/t15-/m0/s1.
What are the key properties of (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide?
(8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide has a molecular weight of 367.47 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(oxan-4-ylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide is sourced from PubChem (CID 124779855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).