4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C13H21N3O4S2 — CID 118739213

IUPAC4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCOC2(COCCN(c3nccs3)C2)C1
InChIInChI=1S/C13H21N3O4S2/c1-2-22(17,18)16-5-7-20-13(10-16)9-15(4-6-19-11-13)12-14-3-8-21-12/h3,8H,2,4-7,9-11H2,1H3
InChIKeyURJBRHRSLGOEOB-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.40
Rot. Bonds3

About 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 118739213) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID118739213
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESCCS(=O)(=O)N1CCOC2(COCCN(c3nccs3)C2)C1
InChIInChI=1S/C13H21N3O4S2/c1-2-22(17,18)16-5-7-20-13(10-16)9-15(4-6-19-11-13)12-14-3-8-21-12/h3,8H,2,4-7,9-11H2,1H3
InChIKeyURJBRHRSLGOEOB-UHFFFAOYSA-N
XLogP0.40
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 118739213) is 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is CCS(=O)(=O)N1CCOC2(COCCN(c3nccs3)C2)C1.
What is the InChIKey of 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is URJBRHRSLGOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-2-22(17,18)16-5-7-20-13(10-16)9-15(4-6-19-11-13)12-14-3-8-21-12/h3,8H,2,4-7,9-11H2,1H3.
What are the key properties of 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 347.46 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-8-(1,3-thiazol-2-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 118739213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).